(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C27H31N5O12 — CID 101270284

IUPAC(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H31N5O12/c1-28-16-5-3-15(4-6-16)24(36)31-18(26(39)40)8-11-22(34)29-17(25(37)38)7-10-23(35)30-19(27(41)42)12-14-2-9-21(33)20(13-14)32(43)44/h2-6,9,13,17-19,28,33H,7-8,10-12H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H,37,38)(H,39,40)(H,41,42)/t17-,18-,19-/m0/s1
InChIKeyRJISIFPPDYPRGC-FHWLQOOXSA-N
MW617.57 g/mol
LogP0.47
Rot. Bonds17

About (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 101270284) has the molecular formula C27H31N5O12 and a molecular weight of 617.57 g/mol. Its IUPAC name is (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID101270284
Molecular FormulaC27H31N5O12
Molecular Weight617.57 g/mol
Exact Mass617.20
IUPAC Name(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H31N5O12/c1-28-16-5-3-15(4-6-16)24(36)31-18(26(39)40)8-11-22(34)29-17(25(37)38)7-10-23(35)30-19(27(41)42)12-14-2-9-21(33)20(13-14)32(43)44/h2-6,9,13,17-19,28,33H,7-8,10-12H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H,37,38)(H,39,40)(H,41,42)/t17-,18-,19-/m0/s1
InChIKeyRJISIFPPDYPRGC-FHWLQOOXSA-N
XLogP0.47
TPSA274.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 50.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 88560902
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid
CID 46834486
(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
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 101270284) is (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid is CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is RJISIFPPDYPRGC-FHWLQOOXSA-N. The full InChI is InChI=1S/C27H31N5O12/c1-28-16-5-3-15(4-6-16)24(36)31-18(26(39)40)8-11-22(34)29-17(25(37)38)7-10-23(35)30-19(27(41)42)12-14-2-9-21(33)20(13-14)32(43)44/h2-6,9,13,17-19,28,33H,7-8,10-12H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H,37,38)(H,39,40)(H,41,42)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 617.57 g/mol, XLogP of 0.47, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101270284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).