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

C14H20N2O3 — CID 2002081

IUPACmethyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)12(13(17)19-3)16-14(18)15-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyRDXLCDMAKKUGHV-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.68
Rot. Bonds5

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

methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate (PubChem CID 2002081) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
PubChem CID2002081
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)12(13(17)19-3)16-14(18)15-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyRDXLCDMAKKUGHV-LBPRGKRZSA-N
XLogP1.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate
CID 10662296
methyl 2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoate
CID 4043344
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
CID 663465
methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
CID 3741090
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate
CID 164674593
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate (CID 2002081) is methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate?
The InChIKey is RDXLCDMAKKUGHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)12(13(17)19-3)16-14(18)15-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate?
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate has a molecular weight of 264.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 2002081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).