(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide

C14H21N3O2 — CID 79025428

IUPAC(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)[C@@H](N)CC)c1
InChIInChI=1S/C14H21N3O2/c1-4-11(15)14(19)17-12-8-10(7-6-9(12)3)16-13(18)5-2/h6-8,11H,4-5,15H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1
InChIKeyQABYFDBNXIFUNF-NSHDSACASA-N
MW263.34 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide

(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide (PubChem CID 79025428) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
PubChem CID79025428
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)[C@@H](N)CC)c1
InChIInChI=1S/C14H21N3O2/c1-4-11(15)14(19)17-12-8-10(7-6-9(12)3)16-13(18)5-2/h6-8,11H,4-5,15H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1
InChIKeyQABYFDBNXIFUNF-NSHDSACASA-N
XLogP2.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
(2S,3S)-2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]pentanamide
CID 61156327
2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 43700724
(2R)-2-amino-3,3-dimethyl-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 103928627
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
N-[3-[(2-bromoacetyl)amino]-4-methylphenyl]propanamide
CID 63680059
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
CID 131943184
2-methyl-2-(methylamino)-N-[2-methyl-5-(propanoylamino)phenyl]propanamide
CID 62836559
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
N-(4-acetamido-3-methylphenyl)-2-aminobutanamide
CID 43698853
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide (CID 79025428) is (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide is CCC(=O)Nc1ccc(C)c(NC(=O)[C@@H](N)CC)c1.
What is the InChIKey of (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide?
The InChIKey is QABYFDBNXIFUNF-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-11(15)14(19)17-12-8-10(7-6-9(12)3)16-13(18)5-2/h6-8,11H,4-5,15H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide?
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide has a molecular weight of 263.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide is sourced from PubChem (CID 79025428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).