N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide

C14H21N3O3 — CID 131943184

IUPACN-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)[C@@H](N)CO)cc1NC(=O)C(C)C
InChIInChI=1S/C14H21N3O3/c1-8(2)13(19)17-12-6-10(5-4-9(12)3)16-14(20)11(15)7-18/h4-6,8,11,18H,7,15H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyTUFAUAJQDNWZQE-NSHDSACASA-N
MW279.34 g/mol
LogP0.85
Rot. Bonds5

About N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide

N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide (PubChem CID 131943184) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
PubChem CID131943184
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)[C@@H](N)CO)cc1NC(=O)C(C)C
InChIInChI=1S/C14H21N3O3/c1-8(2)13(19)17-12-6-10(5-4-9(12)3)16-14(20)11(15)7-18/h4-6,8,11,18H,7,15H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyTUFAUAJQDNWZQE-NSHDSACASA-N
XLogP0.85
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(methylamino)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]propanamide
CID 119725778
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 79025428
2-methyl-N-[4-methyl-3-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]phenyl]propanamide
CID 47063867
N-[3-[(3-amino-3-phenylpropanoyl)amino]-4-methylphenyl]-2-methylpropanamide
CID 119949941
N-[3-(aminomethyl)-4-methylphenyl]-2-methylpropanamide
CID 82507167
N-(5-acetamido-2-methylphenyl)-2-amino-3-methylbutanamide
CID 43697583
3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-phenylpentanamide
CID 55765150
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3,3-dimethylbutanamide
CID 61178466
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3-methylpentanamide
CID 61174777

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide (CID 131943184) is N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)[C@@H](N)CO)cc1NC(=O)C(C)C.
What is the InChIKey of N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide?
The InChIKey is TUFAUAJQDNWZQE-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)13(19)17-12-6-10(5-4-9(12)3)16-14(20)11(15)7-18/h4-6,8,11,18H,7,15H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1.
What are the key properties of N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide?
N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide has a molecular weight of 279.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 131943184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).