(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid

C20H27NO6 — CID 174491017

IUPAC(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid
SMILESCCN(C(=O)c1ccc(CCCC=O)cc1)[C@@](CC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H27NO6/c1-3-20(19(26)27,13-12-17(23)24)21(4-2)18(25)16-10-8-15(9-11-16)7-5-6-14-22/h8-11,14H,3-7,12-13H2,1-2H3,(H,23,24)(H,26,27)/t20-/m0/s1
InChIKeyYAUXUMZJBSOCIN-FQEVSTJZSA-N
MW377.44 g/mol
LogP2.77
Rot. Bonds12

About (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid

(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid (PubChem CID 174491017) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid
PubChem CID174491017
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid
SMILESCCN(C(=O)c1ccc(CCCC=O)cc1)[C@@](CC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H27NO6/c1-3-20(19(26)27,13-12-17(23)24)21(4-2)18(25)16-10-8-15(9-11-16)7-5-6-14-22/h8-11,14H,3-7,12-13H2,1-2H3,(H,23,24)(H,26,27)/t20-/m0/s1
InChIKeyYAUXUMZJBSOCIN-FQEVSTJZSA-N
XLogP2.77
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid
CID 22796477
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
4-butyl-N,N-diethylbenzamide
CID 60675001
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide
CID 19752730
4-(4-methylphenyl)butanal
CID 12719282
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
(2R)-2-ethyl-2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 66960054
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid (CID 174491017) is (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid is CCN(C(=O)c1ccc(CCCC=O)cc1)[C@@](CC)(CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid?
The InChIKey is YAUXUMZJBSOCIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27NO6/c1-3-20(19(26)27,13-12-17(23)24)21(4-2)18(25)16-10-8-15(9-11-16)7-5-6-14-22/h8-11,14H,3-7,12-13H2,1-2H3,(H,23,24)(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid?
(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid has a molecular weight of 377.44 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 174491017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).