[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid

C13H20N2O2 — CID 69021650

IUPAC[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)[C@@H](N)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)11(15-12(16)17)10(14)9-7-5-4-6-8-9/h4-8,10-11,15H,14H2,1-3H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyJZAQBRJHYJYPHH-VUWPPUDQSA-N
MW236.31 g/mol
LogP2.37
Rot. Bonds3

About [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid

[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69021650) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
PubChem CID69021650
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)[C@@H](N)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)11(15-12(16)17)10(14)9-7-5-4-6-8-9/h4-8,10-11,15H,14H2,1-3H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyJZAQBRJHYJYPHH-VUWPPUDQSA-N
XLogP2.37
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 69024985
(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride
CID 53487564
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
(2S)-2-amino-N-(2,2-dimethyl-1-phenylpropyl)propanamide;hydrochloride
CID 119290104
(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
CID 102133379
[3-amino-1-tert-butyl-2-(carboxyamino)-4,4-dimethylpentyl]carbamic acid
CID 138610846
2-[(2-amino-2-phenylacetyl)amino]-3,3-dimethylbutanoic acid
CID 61159659
2-amino-3,3-dimethyl-N-(2-methyl-1-phenylpropyl)butanamide
CID 76888023
(2S)-2-amino-N-[(1S,2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,2-diphenylethyl]-3-methylbutanamide
CID 56956524
3-amino-N-(2,2-dimethyl-1-phenylpropyl)butanamide
CID 60836669
3-amino-2,2,3-trimethyl-N-(1-phenylethyl)butanamide
CID 65264623
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid (CID 69021650) is [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)C(NC(=O)O)[C@@H](N)c1ccccc1.
What is the InChIKey of [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is JZAQBRJHYJYPHH-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)11(15-12(16)17)10(14)9-7-5-4-6-8-9/h4-8,10-11,15H,14H2,1-3H3,(H,16,17)/t10-,11?/m0/s1.
What are the key properties of [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 236.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69021650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).