(2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide

C18H29N3O2 — CID 119780776

IUPAC(2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-11-8-9-12(20-15(22)14(19)17(2,3)4)10-13(11)21-16(23)18(5,6)7/h8-10,14H,19H2,1-7H3,(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyPQJMMMLTIDTTJF-CQSZACIVSA-N
MW319.45 g/mol
LogP3.29
Rot. Bonds3

About (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 119780776) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide
PubChem CID119780776
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-11-8-9-12(20-15(22)14(19)17(2,3)4)10-13(11)21-16(23)18(5,6)7/h8-10,14H,19H2,1-7H3,(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyPQJMMMLTIDTTJF-CQSZACIVSA-N
XLogP3.29
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3,3-dimethylbutanamide
CID 61178466
(2R)-2-amino-3,3-dimethyl-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 103928627
N-[5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylphenyl]pyridine-4-carboxamide
CID 119866426
N-[5-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 119780768
N-[5-[(2-hydroxy-2-phenylacetyl)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 111538465
(2S)-2-amino-N-(2,5-dimethylphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119669266
(2R)-2-amino-N-(5-bromo-2-methylphenyl)-3,3-dimethylbutanamide
CID 113353346
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825
2-amino-N-(5-bromo-2-methylphenyl)-3,3-dimethylbutanamide
CID 76887238
2,2-dimethyl-N-[2-methyl-5-[[2-(methylamino)acetyl]amino]phenyl]propanamide
CID 119780770
1-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]cyclopropane-1-carboxamide
CID 119780748
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
CID 119808600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide (CID 119780776) is (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide is Cc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1NC(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide?
The InChIKey is PQJMMMLTIDTTJF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-11-8-9-12(20-15(22)14(19)17(2,3)4)10-13(11)21-16(23)18(5,6)7/h8-10,14H,19H2,1-7H3,(H,20,22)(H,21,23)/t14-/m1/s1.
What are the key properties of (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 319.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119780776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).