(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid

C11H22N2O3 — CID 61196070

IUPAC(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
SMILESCCCN(C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-6-7-13(5)10(16)12-8(9(14)15)11(2,3)4/h8H,6-7H2,1-5H3,(H,12,16)(H,14,15)/t8-/m1/s1
InChIKeyXZLZHUWIIUTYQG-MRVPVSSYSA-N
MW230.31 g/mol
LogP1.54
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid (PubChem CID 61196070) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
PubChem CID61196070
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
SMILESCCCN(C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-6-7-13(5)10(16)12-8(9(14)15)11(2,3)4/h8H,6-7H2,1-5H3,(H,12,16)(H,14,15)/t8-/m1/s1
InChIKeyXZLZHUWIIUTYQG-MRVPVSSYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3,3-dimethyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]butanoic acid
CID 103955197
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927908
2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 62996165
(2R)-3,3-dimethyl-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 103927599
(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61425891
(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
CID 61452367
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 102995342
(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 46737712
(2R)-3,3-dimethyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 113353206
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927983
(2R)-2-[[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 104985531
(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 104864085

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid (CID 61196070) is (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid is CCCN(C)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid?
The InChIKey is XZLZHUWIIUTYQG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-6-7-13(5)10(16)12-8(9(14)15)11(2,3)4/h8H,6-7H2,1-5H3,(H,12,16)(H,14,15)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61196070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).