(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid

C21H31N3O7 — CID 59775612

IUPAC(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
SMILESCc1ccc(CNCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H31N3O7/c1-14-5-7-15(8-6-14)13-22-11-3-2-4-17(20(29)30)24-21(31)23-16(12-19(27)28)9-10-18(25)26/h5-8,16-17,22H,2-4,9-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,23,24,31)/t16-,17-/m0/s1
InChIKeyPLSYTXMAJBARAE-IRXDYDNUSA-N
MW437.49 g/mol
LogP1.72
Rot. Bonds15

About (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid

(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid (PubChem CID 59775612) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
PubChem CID59775612
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
SMILESCc1ccc(CNCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H31N3O7/c1-14-5-7-15(8-6-14)13-22-11-3-2-4-17(20(29)30)24-21(31)23-16(12-19(27)28)9-10-18(25)26/h5-8,16-17,22H,2-4,9-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,23,24,31)/t16-,17-/m0/s1
InChIKeyPLSYTXMAJBARAE-IRXDYDNUSA-N
XLogP1.72
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid with MolForge

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Related Compounds

2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
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
(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
CID 135163234
(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-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 143671998
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid?
The IUPAC name of (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid (CID 59775612) is (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid.
What is the SMILES notation for (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid?
The canonical SMILES for (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid is Cc1ccc(CNCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)CC(=O)O)C(=O)O)cc1.
What is the InChIKey of (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid?
The InChIKey is PLSYTXMAJBARAE-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-14-5-7-15(8-6-14)13-22-11-3-2-4-17(20(29)30)24-21(31)23-16(12-19(27)28)9-10-18(25)26/h5-8,16-17,22H,2-4,9-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,23,24,31)/t16-,17-/m0/s1.
What are the key properties of (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid?
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid has a molecular weight of 437.49 g/mol, XLogP of 1.72, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid is sourced from PubChem (CID 59775612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).