(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid

C25H22N4O8 — CID 87094731

IUPAC(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1cccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H22N4O8/c26-21(24(31)27-22(25(32)33)11-15-5-2-1-3-6-15)10-16-7-4-8-17(9-16)23(30)18-12-19(28(34)35)14-20(13-18)29(36)37/h1-9,12-14,21-22H,10-11,26H2,(H,27,31)(H,32,33)/t21-,22-/m0/s1
InChIKeyXQGZOJVKDAZCMW-VXKWHMMOSA-N
MW506.47 g/mol
LogP2.42
Rot. Bonds11

About (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 87094731) has the molecular formula C25H22N4O8 and a molecular weight of 506.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID87094731
Molecular FormulaC25H22N4O8
Molecular Weight506.47 g/mol
Exact Mass506.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1cccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H22N4O8/c26-21(24(31)27-22(25(32)33)11-15-5-2-1-3-6-15)10-16-7-4-8-17(9-16)23(30)18-12-19(28(34)35)14-20(13-18)29(36)37/h1-9,12-14,21-22H,10-11,26H2,(H,27,31)(H,32,33)/t21-,22-/m0/s1
InChIKeyXQGZOJVKDAZCMW-VXKWHMMOSA-N
XLogP2.42
TPSA195.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]-3-phenylpropanoic acid
CID 11949370
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid (CID 87094731) is (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid is N[C@@H](Cc1cccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XQGZOJVKDAZCMW-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H22N4O8/c26-21(24(31)27-22(25(32)33)11-15-5-2-1-3-6-15)10-16-7-4-8-17(9-16)23(30)18-12-19(28(34)35)14-20(13-18)29(36)37/h1-9,12-14,21-22H,10-11,26H2,(H,27,31)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 506.47 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 87094731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).