(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid

C20H26N2O9 — CID 145069158

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
SMILESCc1ccc(C(=O)NCCCC[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H26N2O9/c1-12-5-7-13(8-6-12)17(25)21-11-3-2-4-14(18(26)27)22-20(30)31-15(19(28)29)9-10-16(23)24/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,25)(H,22,30)(H,23,24)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeySDHLBTUZWVZKEI-GJZGRUSLSA-N
MW438.43 g/mol
LogP1.39
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid (PubChem CID 145069158) has the molecular formula C20H26N2O9 and a molecular weight of 438.43 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
PubChem CID145069158
Molecular FormulaC20H26N2O9
Molecular Weight438.43 g/mol
Exact Mass438.16
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
SMILESCc1ccc(C(=O)NCCCC[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H26N2O9/c1-12-5-7-13(8-6-12)17(25)21-11-3-2-4-14(18(26)27)22-20(30)31-15(19(28)29)9-10-16(23)24/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,25)(H,22,30)(H,23,24)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeySDHLBTUZWVZKEI-GJZGRUSLSA-N
XLogP1.39
TPSA179.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid (CID 145069158) is (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid is Cc1ccc(C(=O)NCCCC[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid?
The InChIKey is SDHLBTUZWVZKEI-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N2O9/c1-12-5-7-13(8-6-12)17(25)21-11-3-2-4-14(18(26)27)22-20(30)31-15(19(28)29)9-10-16(23)24/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,25)(H,22,30)(H,23,24)(H,26,27)(H,28,29)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid has a molecular weight of 438.43 g/mol, XLogP of 1.39, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid is sourced from PubChem (CID 145069158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).