(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide

C18H20N4O5 — CID 71445009

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESN[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5/c19-15(11-23)17(24)21-16(10-12-4-2-1-3-5-12)18(25)20-13-6-8-14(9-7-13)22(26)27/h1-9,15-16,23H,10-11,19H2,(H,20,25)(H,21,24)/t15-,16-/m0/s1
InChIKeyFXRBGSYRGIIBKY-HOTGVXAUSA-N
MW372.38 g/mol
LogP0.58
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 71445009) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
PubChem CID71445009
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESN[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5/c19-15(11-23)17(24)21-16(10-12-4-2-1-3-5-12)18(25)20-13-6-8-14(9-7-13)22(26)27/h1-9,15-16,23H,10-11,19H2,(H,20,25)(H,21,24)/t15-,16-/m0/s1
InChIKeyFXRBGSYRGIIBKY-HOTGVXAUSA-N
XLogP0.58
TPSA147.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.58
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

(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-2-(4-nitroanilino)acetyl]amino]-N,3-diphenylpropanamide
CID 141192192
(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)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155886121
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98136294
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 71403958
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 67723496
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 155886120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide (CID 71445009) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide is N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is FXRBGSYRGIIBKY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20N4O5/c19-15(11-23)17(24)21-16(10-12-4-2-1-3-5-12)18(25)20-13-6-8-14(9-7-13)22(26)27/h1-9,15-16,23H,10-11,19H2,(H,20,25)(H,21,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 372.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 71445009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).