(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C23H31N3O10 — CID 171843535

IUPAC(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)OCc1ccc(C)cc1C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H31N3O10/c1-13-6-7-15(12-36-14(2)27)16(11-13)20(30)24-10-4-3-5-17(21(31)32)25-23(35)26-18(22(33)34)8-9-19(28)29/h6-7,11,17-18H,3-5,8-10,12H2,1-2H3,(H,24,30)(H,28,29)(H,31,32)(H,33,34)(H2,25,26,35)/t17?,18-/m0/s1
InChIKeyPLOFLZLQPZLWFO-ZVAWYAOSSA-N
MW509.51 g/mol
LogP1.03
Rot. Bonds15

About (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 171843535) has the molecular formula C23H31N3O10 and a molecular weight of 509.51 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID171843535
Molecular FormulaC23H31N3O10
Molecular Weight509.51 g/mol
Exact Mass509.20
IUPAC Name(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)OCc1ccc(C)cc1C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H31N3O10/c1-13-6-7-15(12-36-14(2)27)16(11-13)20(30)24-10-4-3-5-17(21(31)32)25-23(35)26-18(22(33)34)8-9-19(28)29/h6-7,11,17-18H,3-5,8-10,12H2,1-2H3,(H,24,30)(H,28,29)(H,31,32)(H,33,34)(H2,25,26,35)/t17?,18-/m0/s1
InChIKeyPLOFLZLQPZLWFO-ZVAWYAOSSA-N
XLogP1.03
TPSA208.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 51.03
H-Bond Donors ≤ 56
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-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 171843535) is (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)OCc1ccc(C)cc1C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is PLOFLZLQPZLWFO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H31N3O10/c1-13-6-7-15(12-36-14(2)27)16(11-13)20(30)24-10-4-3-5-17(21(31)32)25-23(35)26-18(22(33)34)8-9-19(28)29/h6-7,11,17-18H,3-5,8-10,12H2,1-2H3,(H,24,30)(H,28,29)(H,31,32)(H,33,34)(H2,25,26,35)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 509.51 g/mol, XLogP of 1.03, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171843535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).