(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid

C20H29N3O4 — CID 97199710

IUPAC(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid
SMILESCCCCNC(=O)c1cccc([C@@H](C(=O)O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C20H29N3O4/c1-3-4-9-21-19(25)17-8-5-7-16(14-17)18(20(26)27)23-11-6-10-22(12-13-23)15(2)24/h5,7-8,14,18H,3-4,6,9-13H2,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1
InChIKeyNQCRHUWTEIEOSY-SFHVURJKSA-N
MW375.47 g/mol
LogP1.90
Rot. Bonds7

About (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid (PubChem CID 97199710) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid
PubChem CID97199710
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid
SMILESCCCCNC(=O)c1cccc([C@@H](C(=O)O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C20H29N3O4/c1-3-4-9-21-19(25)17-8-5-7-16(14-17)18(20(26)27)23-11-6-10-22(12-13-23)15(2)24/h5,7-8,14,18H,3-4,6,9-13H2,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1
InChIKeyNQCRHUWTEIEOSY-SFHVURJKSA-N
XLogP1.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
CID 97207481
1-N-butyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051078
3-(4-acetylpiperazine-1-carbonyl)-N-propylbenzamide
CID 109050297
(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid
CID 97197927
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid
CID 97198243
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
CID 84751142
2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate
CID 70467136
1-N-butyl-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109051202
N-butyl-3-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 54814797
N-decyl-3-sulfanylbenzamide
CID 107032454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid (CID 97199710) is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid is CCCCNC(=O)c1cccc([C@@H](C(=O)O)N2CCCN(C(C)=O)CC2)c1.
What is the InChIKey of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid?
The InChIKey is NQCRHUWTEIEOSY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-4-9-21-19(25)17-8-5-7-16(14-17)18(20(26)27)23-11-6-10-22(12-13-23)15(2)24/h5,7-8,14,18H,3-4,6,9-13H2,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid?
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid is sourced from PubChem (CID 97199710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).