(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide

C18H20N4O5 — CID 176780162

IUPAC(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c19-13(8-12-6-7-16(23)15(10-12)22(26)27)18(25)21-14(17(20)24)9-11-4-2-1-3-5-11/h1-7,10,13-14,23H,8-9,19H2,(H2,20,24)(H,21,25)/t13-,14-/m0/s1
InChIKeyMYTKKJLHGLDUJF-KBPBESRZSA-N
MW372.38 g/mol
LogP0.38
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide

(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 176780162) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID176780162
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c19-13(8-12-6-7-16(23)15(10-12)22(26)27)18(25)21-14(17(20)24)9-11-4-2-1-3-5-11/h1-7,10,13-14,23H,8-9,19H2,(H2,20,24)(H,21,25)/t13-,14-/m0/s1
InChIKeyMYTKKJLHGLDUJF-KBPBESRZSA-N
XLogP0.38
TPSA161.58 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 ≤ 50.38
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

2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide
CID 169180621
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 11980829
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide (CID 176780162) is (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is MYTKKJLHGLDUJF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N4O5/c19-13(8-12-6-7-16(23)15(10-12)22(26)27)18(25)21-14(17(20)24)9-11-4-2-1-3-5-11/h1-7,10,13-14,23H,8-9,19H2,(H2,20,24)(H,21,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 372.38 g/mol, XLogP of 0.38, 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-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 176780162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).