2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid

C20H29N3O7 — CID 76666938

IUPAC2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESCc1ccc(CNCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H29N3O7/c1-13-5-7-14(8-6-13)12-21-11-3-2-4-15(18(26)27)22-20(30)23-16(19(28)29)9-10-17(24)25/h5-8,15-16,21H,2-4,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)
InChIKeyQVCIAJIVVHNMGF-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.33
Rot. Bonds14

About 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 76666938) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID76666938
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESCc1ccc(CNCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H29N3O7/c1-13-5-7-14(8-6-13)12-21-11-3-2-4-15(18(26)27)22-20(30)23-16(19(28)29)9-10-17(24)25/h5-8,15-16,21H,2-4,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)
InChIKeyQVCIAJIVVHNMGF-UHFFFAOYSA-N
XLogP1.33
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]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

Related Compounds

(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid
CID 143672051
(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 24953793
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
CID 135163234
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid (CID 76666938) is 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid is Cc1ccc(CNCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is QVCIAJIVVHNMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-13-5-7-14(8-6-13)12-21-11-3-2-4-15(18(26)27)22-20(30)23-16(19(28)29)9-10-17(24)25/h5-8,15-16,21H,2-4,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30).
What are the key properties of 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 423.47 g/mol, XLogP of 1.33, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 76666938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).