(2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid

C19H27N3O7 — CID 24953441

IUPAC(2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O7/c23-16(24)10-9-15(18(27)28)22-19(29)21-14(17(25)26)8-4-5-11-20-12-13-6-2-1-3-7-13/h1-3,6-7,14-15,20H,4-5,8-12H2,(H,23,24)(H,25,26)(H,27,28)(H2,21,22,29)/t14-,15-/m0/s1
InChIKeyDMTAKQVZLZCXBV-GJZGRUSLSA-N
MW409.44 g/mol
LogP1.02
Rot. Bonds14

About (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 24953441) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID24953441
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name(2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O7/c23-16(24)10-9-15(18(27)28)22-19(29)21-14(17(25)26)8-4-5-11-20-12-13-6-2-1-3-7-13/h1-3,6-7,14-15,20H,4-5,8-12H2,(H,23,24)(H,25,26)(H,27,28)(H2,21,22,29)/t14-,15-/m0/s1
InChIKeyDMTAKQVZLZCXBV-GJZGRUSLSA-N
XLogP1.02
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 24953441) is (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is DMTAKQVZLZCXBV-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27N3O7/c23-16(24)10-9-15(18(27)28)22-19(29)21-14(17(25)26)8-4-5-11-20-12-13-6-2-1-3-7-13/h1-3,6-7,14-15,20H,4-5,8-12H2,(H,23,24)(H,25,26)(H,27,28)(H2,21,22,29)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 409.44 g/mol, XLogP of 1.02, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-(benzylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24953441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).