(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane

C38H51N9O14 — CID 161140267

IUPAC(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane
SMILESC.C.N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.Nc1cc(C[C@H](N)C(=O)O)ccc1O.[N-]=[N+]=Nc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C9H10N4O3.C9H10N2O5.C9H12N2O3.C9H11NO3.2CH4/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11;10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16;10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-2,4,6,14H,3,10H2,(H,15,16);1-2,4,6,12H,3,10H2,(H,13,14);1-3,7,12H,4,10-11H2,(H,13,14);1-4,8,11H,5,10H2,(H,12,13);2*1H4/t2*6-;7-;8-;;/m0000../s1
InChIKeyUNIRREZTGOQREB-DCDFWXBXSA-N
MW857.88 g/mol
LogP3.09
Rot. Bonds14

About (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane

(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane (PubChem CID 161140267) has the molecular formula C38H51N9O14 and a molecular weight of 857.88 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane
PubChem CID161140267
Molecular FormulaC38H51N9O14
Molecular Weight857.88 g/mol
Exact Mass857.36
IUPAC Name(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane
SMILESC.C.N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.Nc1cc(C[C@H](N)C(=O)O)ccc1O.[N-]=[N+]=Nc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C9H10N4O3.C9H10N2O5.C9H12N2O3.C9H11NO3.2CH4/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11;10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16;10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-2,4,6,14H,3,10H2,(H,15,16);1-2,4,6,12H,3,10H2,(H,13,14);1-3,7,12H,4,10-11H2,(H,13,14);1-4,8,11H,5,10H2,(H,12,13);2*1H4/t2*6-;7-;8-;;/m0000../s1
InChIKeyUNIRREZTGOQREB-DCDFWXBXSA-N
XLogP3.09
TPSA452.12 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.88
LogP ≤ 53.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane with MolForge

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Related Compounds

2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
CID 70544449
CID 70544449
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane?
The IUPAC name of (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane (CID 161140267) is (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane.
What is the SMILES notation for (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane?
The canonical SMILES for (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane is C.C.N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.Nc1cc(C[C@H](N)C(=O)O)ccc1O.[N-]=[N+]=Nc1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane?
The InChIKey is UNIRREZTGOQREB-DCDFWXBXSA-N. The full InChI is InChI=1S/C9H10N4O3.C9H10N2O5.C9H12N2O3.C9H11NO3.2CH4/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11;10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16;10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-2,4,6,14H,3,10H2,(H,15,16);1-2,4,6,12H,3,10H2,(H,13,14);1-3,7,12H,4,10-11H2,(H,13,14);1-4,8,11H,5,10H2,(H,12,13);2*1H4/t2*6-;7-;8-;;/m0000../s1.
What are the key properties of (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane?
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane has a molecular weight of 857.88 g/mol, XLogP of 3.09, 14 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methane is sourced from PubChem (CID 161140267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).