(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide

C18H29N3O2 — CID 119792493

IUPAC(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide
SMILESCC(=O)N(Cc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1)C(C)C
InChIInChI=1S/C18H29N3O2/c1-12(2)10-17(19)18(23)20-16-8-6-15(7-9-16)11-21(13(3)4)14(5)22/h6-9,12-13,17H,10-11,19H2,1-5H3,(H,20,23)/t17-/m0/s1
InChIKeyREMINNBZZRCFJT-KRWDZBQOSA-N
MW319.45 g/mol
LogP2.76
Rot. Bonds7

About (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide

(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide (PubChem CID 119792493) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide
PubChem CID119792493
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide
SMILESCC(=O)N(Cc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1)C(C)C
InChIInChI=1S/C18H29N3O2/c1-12(2)10-17(19)18(23)20-16-8-6-15(7-9-16)11-21(13(3)4)14(5)22/h6-9,12-13,17H,10-11,19H2,1-5H3,(H,20,23)/t17-/m0/s1
InChIKeyREMINNBZZRCFJT-KRWDZBQOSA-N
XLogP2.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]pentanamide;hydrochloride
CID 119701898
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
(2S)-2-amino-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4-methylpentanamide
CID 119885345
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
(2S)-N-[2-(4-acetamidophenyl)ethyl]-2-amino-4-methylpentanamide
CID 119755566
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
(2R)-2-amino-N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-4-methylpentanamide
CID 104902669
(2R)-2-amino-N-[4-[hydroxy(oxido)amino]phenyl]-4-methylpentanamide
CID 163140404
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-amino-N-[3-(dimethylamino)-4-methylphenyl]-4-methylpentanamide
CID 115377243
(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide
CID 79024584
2-[2-[4-[[acetyl(propan-2-yl)amino]methyl]anilino]-2-oxoethyl]benzamide
CID 167920354

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide?
The IUPAC name of (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide (CID 119792493) is (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide?
The canonical SMILES for (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide is CC(=O)N(Cc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1)C(C)C.
What is the InChIKey of (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide?
The InChIKey is REMINNBZZRCFJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-12(2)10-17(19)18(23)20-16-8-6-15(7-9-16)11-21(13(3)4)14(5)22/h6-9,12-13,17H,10-11,19H2,1-5H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide?
(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide has a molecular weight of 319.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide is sourced from PubChem (CID 119792493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).