(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

C23H27N3O7 — CID 67631664

IUPAC(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C23H27N3O7/c1-16(2)13-20(21(27)24-19(22(28)29)14-17-9-5-3-6-10-17)25(26(31)32)23(30)33-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyLAMKAAFCBFBRHY-PMACEKPBSA-N
MW457.48 g/mol
LogP3.04
Rot. Bonds11

About (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 67631664) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID67631664
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C23H27N3O7/c1-16(2)13-20(21(27)24-19(22(28)29)14-17-9-5-3-6-10-17)25(26(31)32)23(30)33-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyLAMKAAFCBFBRHY-PMACEKPBSA-N
XLogP3.04
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
CID 67335724
CID 67335724
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxyamino)propanoyl]amino]propanoic acid
CID 142703988
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175786802
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 67631664) is (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N(C(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LAMKAAFCBFBRHY-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-16(2)13-20(21(27)24-19(22(28)29)14-17-9-5-3-6-10-17)25(26(31)32)23(30)33-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,27)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 457.48 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67631664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).