methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate

C10H18N2O3 — CID 944987

IUPACmethyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CC1)C(C)C
InChIInChI=1S/C10H18N2O3/c1-6(2)8(9(13)15-3)12-10(14)11-7-4-5-7/h6-8H,4-5H2,1-3H3,(H2,11,12,14)/t8-/m0/s1
InChIKeyKPKWJXQKSXCGIW-QMMMGPOBSA-N
MW214.26 g/mol
LogP0.65
Rot. Bonds4

About methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate

methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate (PubChem CID 944987) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate
PubChem CID944987
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CC1)C(C)C
InChIInChI=1S/C10H18N2O3/c1-6(2)8(9(13)15-3)12-10(14)11-7-4-5-7/h6-8H,4-5H2,1-3H3,(H2,11,12,14)/t8-/m0/s1
InChIKeyKPKWJXQKSXCGIW-QMMMGPOBSA-N
XLogP0.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylcarbamoylamino)-3-methylbutanoate
CID 5218445
2-(cyclopentylcarbamoylamino)-3-methylbutanamide
CID 104858398
methyl 2-[(4-methylcyclohexyl)carbamoylamino]propanoate
CID 4571639
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
(2R)-3-methyl-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 79010158
N-cyclopropyl-2-(cyclopropylcarbamoylamino)propanamide
CID 116657682
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
methyl 2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
CID 3944679
1-(4-aminobutan-2-yl)-3-cyclopropylurea
CID 62698349
1-cyclopropyl-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 79256331

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate (CID 944987) is methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)NC1CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate?
The InChIKey is KPKWJXQKSXCGIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-6(2)8(9(13)15-3)12-10(14)11-7-4-5-7/h6-8H,4-5H2,1-3H3,(H2,11,12,14)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate?
methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate has a molecular weight of 214.26 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 944987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).