(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate

C18H29N3O6 — CID 87353416

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@H](C)N.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H18N2O3.C9H11NO3/c1-5(2)4-7(11)9(13)14-8(12)6(3)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h5-7H,4,10-11H2,1-3H3;1-4,8,11H,5,10H2,(H,12,13)/t6-,7-;8-/m00/s1
InChIKeyFMQUQWBPWKFDKH-DWOOVIBVSA-N
MW383.45 g/mol
LogP0.12
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate (PubChem CID 87353416) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate
PubChem CID87353416
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@H](C)N.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H18N2O3.C9H11NO3/c1-5(2)4-7(11)9(13)14-8(12)6(3)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h5-7H,4,10-11H2,1-3H3;1-4,8,11H,5,10H2,(H,12,13)/t6-,7-;8-/m00/s1
InChIKeyFMQUQWBPWKFDKH-DWOOVIBVSA-N
XLogP0.12
TPSA178.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174159961
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate (CID 87353416) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC(=O)[C@H](C)N.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is FMQUQWBPWKFDKH-DWOOVIBVSA-N. The full InChI is InChI=1S/C9H18N2O3.C9H11NO3/c1-5(2)4-7(11)9(13)14-8(12)6(3)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h5-7H,4,10-11H2,1-3H3;1-4,8,11H,5,10H2,(H,12,13)/t6-,7-;8-/m00/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 383.45 g/mol, XLogP of 0.12, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 87353416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).