(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid

C12H24N2O3 — CID 64598628

IUPAC(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(C)CNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(5)6-13-12(17)14-10(8(3)4)11(15)16/h7-10H,6H2,1-5H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyHDDPMKSCMCUMQG-AXDSSHIGSA-N
MW244.33 g/mol
LogP1.69
Rot. Bonds6

About (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid

(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 64598628) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
PubChem CID64598628
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(C)CNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(5)6-13-12(17)14-10(8(3)4)11(15)16/h7-10H,6H2,1-5H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyHDDPMKSCMCUMQG-AXDSSHIGSA-N
XLogP1.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2S)-2-(2,2-dicyclopropylethylcarbamoylamino)-3-methylbutanoic acid
CID 79013638
3-(2,3-dimethylbutylcarbamoylamino)-2-methylpropanoic acid
CID 64597206
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071787
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
CID 103994310
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid (CID 64598628) is (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid is CC(C)C(C)CNC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is HDDPMKSCMCUMQG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(2)9(5)6-13-12(17)14-10(8(3)4)11(15)16/h7-10H,6H2,1-5H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid?
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 64598628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).