(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C23H32N4O10 — CID 118706016

IUPAC(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NCCOc1ccccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O10/c1-14(28)24-12-13-37-18-8-3-2-6-15(18)20(31)25-11-5-4-7-16(21(32)33)26-23(36)27-17(22(34)35)9-10-19(29)30/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H2,26,27,36)/t16-,17-/m0/s1
InChIKeyVZMNGCOAPGSFQL-IRXDYDNUSA-N
MW524.53 g/mol
LogP0.17
Rot. Bonds17

About (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 118706016) has the molecular formula C23H32N4O10 and a molecular weight of 524.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID118706016
Molecular FormulaC23H32N4O10
Molecular Weight524.53 g/mol
Exact Mass524.21
IUPAC Name(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NCCOc1ccccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O10/c1-14(28)24-12-13-37-18-8-3-2-6-15(18)20(31)25-11-5-4-7-16(21(32)33)26-23(36)27-17(22(34)35)9-10-19(29)30/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H2,26,27,36)/t16-,17-/m0/s1
InChIKeyVZMNGCOAPGSFQL-IRXDYDNUSA-N
XLogP0.17
TPSA220.46 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 118706016) is (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)NCCOc1ccccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is VZMNGCOAPGSFQL-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H32N4O10/c1-14(28)24-12-13-37-18-8-3-2-6-15(18)20(31)25-11-5-4-7-16(21(32)33)26-23(36)27-17(22(34)35)9-10-19(29)30/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H2,26,27,36)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 524.53 g/mol, XLogP of 0.17, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118706016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).