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

C17H28ClN3O2 — CID 119723637

IUPAC(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride
SMILESCCCC(=O)Nc1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/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);1H/t15-;/m0./s1
InChIKeyQUYLYSAQWALWPZ-RSAXXLAASA-N
MW341.88 g/mol
LogP2.84
Rot. Bonds8

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

(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride (PubChem CID 119723637) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride
PubChem CID119723637
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride
SMILESCCCC(=O)Nc1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/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);1H/t15-;/m0./s1
InChIKeyQUYLYSAQWALWPZ-RSAXXLAASA-N
XLogP2.84
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide
CID 119723638
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
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-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride
CID 119747283
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
N-[4-(1-aminoethyl)phenyl]butanamide;hydrochloride
CID 119625603
N-[4-(2-bromo-4-methylpentyl)phenyl]butanamide
CID 82259537
(2S)-N-[2-(4-acetamidophenyl)ethyl]-2-amino-4-methylpentanamide
CID 119755566
3-amino-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119701237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride (CID 119723637) is (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride is CCCC(=O)Nc1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride?
The InChIKey is QUYLYSAQWALWPZ-RSAXXLAASA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/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);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 2.84, 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;hydrochloride is sourced from PubChem (CID 119723637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).