4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide

C16H25N3O2 — CID 61179042

IUPAC4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C16H25N3O2/c1-10(2)18-14(20)11-6-8-12(9-7-11)19-15(21)13(17)16(3,4)5/h6-10,13H,17H2,1-5H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyAUTDAPWBRPLBHL-CYBMUJFWSA-N
MW291.40 g/mol
LogP2.14
Rot. Bonds4

About 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 61179042) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
PubChem CID61179042
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C16H25N3O2/c1-10(2)18-14(20)11-6-8-12(9-7-11)19-15(21)13(17)16(3,4)5/h6-10,13H,17H2,1-5H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyAUTDAPWBRPLBHL-CYBMUJFWSA-N
XLogP2.14
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
CID 119806775
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534
4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-N-cyclopropylbenzamide
CID 103928702
4-[(2-amino-3,3-dimethylbutanoyl)amino]-N-cyclopropylbenzamide
CID 76887468
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
2-amino-3,3-dimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76892558
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide (CID 61179042) is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is AUTDAPWBRPLBHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-10(2)18-14(20)11-6-8-12(9-7-11)19-15(21)13(17)16(3,4)5/h6-10,13H,17H2,1-5H3,(H,18,20)(H,19,21)/t13-/m1/s1.
What are the key properties of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide?
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 291.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 61179042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).