(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide

C16H25N3O2 — CID 119750973

IUPAC(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-11(19-15(21)13(17)16(2,3)4)14(20)18-10-12-8-6-5-7-9-12/h5-9,11,13H,10,17H2,1-4H3,(H,18,20)(H,19,21)/t11?,13-/m1/s1
InChIKeyMQMAIWAHXGCLFD-GLGOKHISSA-N
MW291.39 g/mol
LogP1.18
Rot. Bonds5

About (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide (PubChem CID 119750973) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
PubChem CID119750973
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-11(19-15(21)13(17)16(2,3)4)14(20)18-10-12-8-6-5-7-9-12/h5-9,11,13H,10,17H2,1-4H3,(H,18,20)(H,19,21)/t11?,13-/m1/s1
InChIKeyMQMAIWAHXGCLFD-GLGOKHISSA-N
XLogP1.18
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54209319
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
3-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]butanamide
CID 119750989
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-2-methylpentanamide;hydrochloride
CID 119750998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide (CID 119750973) is (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide is CC(NC(=O)[C@@H](N)C(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is MQMAIWAHXGCLFD-GLGOKHISSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11(19-15(21)13(17)16(2,3)4)14(20)18-10-12-8-6-5-7-9-12/h5-9,11,13H,10,17H2,1-4H3,(H,18,20)(H,19,21)/t11?,13-/m1/s1.
What are the key properties of (2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 291.39 g/mol, XLogP of 1.18, 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-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).