(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide

C17H27N3O2 — CID 119723638

IUPAC(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-4-5-16(21)20-14-8-6-13(7-9-14)11-19-17(22)15(18)10-12(2)3/h6-9,12,15H,4-5,10-11,18H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyCUNOIRLXVNUUFT-HNNXBMFYSA-N
MW305.42 g/mol
LogP2.41
Rot. Bonds8

About (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide

(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide (PubChem CID 119723638) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide
PubChem CID119723638
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-4-5-16(21)20-14-8-6-13(7-9-14)11-19-17(22)15(18)10-12(2)3/h6-9,12,15H,4-5,10-11,18H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyCUNOIRLXVNUUFT-HNNXBMFYSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride
CID 119723637
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
(2R)-2-amino-N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-4-methylpentanamide
CID 104902669
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955
N-[4-(2-bromo-4-methylpentyl)phenyl]butanamide
CID 82259537
(2S)-N-[2-(4-acetamidophenyl)ethyl]-2-amino-4-methylpentanamide
CID 119755566
N-[4-(2-amino-3-methylbutyl)phenyl]butanamide
CID 82260021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide (CID 119723638) is (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide is CCCC(=O)Nc1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide?
The InChIKey is CUNOIRLXVNUUFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-5-16(21)20-14-8-6-13(7-9-14)11-19-17(22)15(18)10-12(2)3/h6-9,12,15H,4-5,10-11,18H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide?
(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide has a molecular weight of 305.42 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide is sourced from PubChem (CID 119723638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).