(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide

C18H22N4O5 — CID 56682178

IUPAC(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O5/c19-15(9-11-1-7-14(23)8-2-11)18(25)21-10-16(20)17(24)12-3-5-13(6-4-12)22(26)27/h1-8,15-17,23-24H,9-10,19-20H2,(H,21,25)/t15-,16-,17-/m0/s1
InChIKeyBTXFOEKRWVLAJQ-ULQDDVLXSA-N
MW374.40 g/mol
LogP0.35
Rot. Bonds8

About (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 56682178) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID56682178
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O5/c19-15(9-11-1-7-14(23)8-2-11)18(25)21-10-16(20)17(24)12-3-5-13(6-4-12)22(26)27/h1-8,15-17,23-24H,9-10,19-20H2,(H,21,25)/t15-,16-,17-/m0/s1
InChIKeyBTXFOEKRWVLAJQ-ULQDDVLXSA-N
XLogP0.35
TPSA164.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
CID 56658410
(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 56661759
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
(2R)-2-amino-N-(2,3-dihydroxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104905303
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
(2S)-2-amino-N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-phenylpropanamide
CID 22805898
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11294073
2-amino-N-(2-hydroxypentyl)-3-(4-hydroxyphenyl)propanamide
CID 114350775
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide (CID 56682178) is (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is BTXFOEKRWVLAJQ-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H22N4O5/c19-15(9-11-1-7-14(23)8-2-11)18(25)21-10-16(20)17(24)12-3-5-13(6-4-12)22(26)27/h1-8,15-17,23-24H,9-10,19-20H2,(H,21,25)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 374.40 g/mol, XLogP of 0.35, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 56682178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).