(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide

C17H18N4O5 — CID 71403958

IUPAC(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
SMILESNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c18-10-16(23)20-15(9-11-1-7-14(22)8-2-11)17(24)19-12-3-5-13(6-4-12)21(25)26/h1-8,15,22H,9-10,18H2,(H,19,24)(H,20,23)/t15-/m0/s1
InChIKeyDZYRIXKIPKURGX-HNNXBMFYSA-N
MW358.35 g/mol
LogP0.93
Rot. Bonds7

About (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide

(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide (PubChem CID 71403958) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
PubChem CID71403958
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
SMILESNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c18-10-16(23)20-15(9-11-1-7-14(22)8-2-11)17(24)19-12-3-5-13(6-4-12)21(25)26/h1-8,15,22H,9-10,18H2,(H,19,24)(H,20,23)/t15-/m0/s1
InChIKeyDZYRIXKIPKURGX-HNNXBMFYSA-N
XLogP0.93
TPSA147.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-2-(4-nitroanilino)acetyl]amino]-N,3-diphenylpropanamide
CID 141192192
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
CID 87971122
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 71403951
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 44784119
2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 59874975
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 71334063
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide (CID 71403958) is (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide is NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide?
The InChIKey is DZYRIXKIPKURGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N4O5/c18-10-16(23)20-15(9-11-1-7-14(22)8-2-11)17(24)19-12-3-5-13(6-4-12)21(25)26/h1-8,15,22H,9-10,18H2,(H,19,24)(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide?
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide has a molecular weight of 358.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 71403958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).