[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid

C6H11NO3 — CID 87504341

IUPAC[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@@H](C=O)NC(=O)O
InChIInChI=1S/C6H11NO3/c1-4(2)5(3-8)7-6(9)10/h3-5,7H,1-2H3,(H,9,10)/t5-/m1/s1
InChIKeyIZDTWUOGWVSBOC-RXMQYKEDSA-N
MW145.16 g/mol
LogP0.48
Rot. Bonds3

About [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87504341) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID87504341
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@@H](C=O)NC(=O)O
InChIInChI=1S/C6H11NO3/c1-4(2)5(3-8)7-6(9)10/h3-5,7H,1-2H3,(H,9,10)/t5-/m1/s1
InChIKeyIZDTWUOGWVSBOC-RXMQYKEDSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-methylpent-1-en-3-ylcarbamic acid
CID 87278563
(3-methyl-1-oxopentan-2-yl)carbamic acid
CID 22368838
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
2-(dimethylamino)-3-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]butanamide
CID 118423165
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 51050043
N-(3-methyl-1-oxobutan-2-yl)hexadecanamide
CID 90757264
[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 170923431
(2R)-2,5-diamino-N-[(2R)-3-methyl-1-oxobutan-2-yl]pentanamide
CID 57179994
[(2S)-4-oxobutan-2-yl]carbamic acid
CID 91297255
tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate
CID 143356451
[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid
CID 87388304
[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid
CID 87388907

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 87504341) is [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@@H](C=O)NC(=O)O.
What is the InChIKey of [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IZDTWUOGWVSBOC-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO3/c1-4(2)5(3-8)7-6(9)10/h3-5,7H,1-2H3,(H,9,10)/t5-/m1/s1.
What are the key properties of [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 145.16 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87504341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).