(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid

C20H23N3O8 — CID 88560902

IUPAC(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid
SMILESC#CCNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H23N3O8/c1-2-11-21-13-5-3-12(4-6-13)18(27)23-15(20(30)31)7-9-16(24)22-14(19(28)29)8-10-17(25)26/h1,3-6,14-15,21H,7-11H2,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H,30,31)/t14-,15+/m1/s1
InChIKeyYNHXVVWVCCOKJF-CABCVRRESA-N
MW433.42 g/mol
LogP0.13
Rot. Bonds13

About (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid

(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 88560902) has the molecular formula C20H23N3O8 and a molecular weight of 433.42 g/mol. Its IUPAC name is (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID88560902
Molecular FormulaC20H23N3O8
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid
SMILESC#CCNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H23N3O8/c1-2-11-21-13-5-3-12(4-6-13)18(27)23-15(20(30)31)7-9-16(24)22-14(19(28)29)8-10-17(25)26/h1,3-6,14-15,21H,7-11H2,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H,30,31)/t14-,15+/m1/s1
InChIKeyYNHXVVWVCCOKJF-CABCVRRESA-N
XLogP0.13
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 122500428
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid (CID 88560902) is (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid is C#CCNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is YNHXVVWVCCOKJF-CABCVRRESA-N. The full InChI is InChI=1S/C20H23N3O8/c1-2-11-21-13-5-3-12(4-6-13)18(27)23-15(20(30)31)7-9-16(24)22-14(19(28)29)8-10-17(25)26/h1,3-6,14-15,21H,7-11H2,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H,30,31)/t14-,15+/m1/s1.
What are the key properties of (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid?
(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 433.42 g/mol, XLogP of 0.13, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 88560902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).