methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate

C13H16N2O3 — CID 71308112

IUPACmethyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-18-12(16)11(9-5-3-2-4-6-9)15-13(17)14-10-7-8-10/h2-6,10-11H,7-8H2,1H3,(H2,14,15,17)/t11-/m0/s1
InChIKeyJIOJYGYLEZPIHH-NSHDSACASA-N
MW248.28 g/mol
LogP1.36
Rot. Bonds4

About methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate

methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate (PubChem CID 71308112) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
PubChem CID71308112
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-18-12(16)11(9-5-3-2-4-6-9)15-13(17)14-10-7-8-10/h2-6,10-11H,7-8H2,1H3,(H2,14,15,17)/t11-/m0/s1
InChIKeyJIOJYGYLEZPIHH-NSHDSACASA-N
XLogP1.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
2-(cyclohexylcarbamoylamino)-N-methyl-2-phenylacetamide
CID 47075852
methyl 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-phenylacetate
CID 55024475
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
methyl 2-[(4-methylcycloheptyl)amino]-2-phenylacetate
CID 65080240
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
(2R)-2-phenyl-2-(piperidin-4-ylcarbamoylamino)acetic acid
CID 61402999
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
(2R)-2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61203130
2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61202581

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate (CID 71308112) is methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate is COC(=O)[C@@H](NC(=O)NC1CC1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate?
The InChIKey is JIOJYGYLEZPIHH-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-12(16)11(9-5-3-2-4-6-9)15-13(17)14-10-7-8-10/h2-6,10-11H,7-8H2,1H3,(H2,14,15,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate?
methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate has a molecular weight of 248.28 g/mol, XLogP of 1.36, 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)-2-phenylacetate is sourced from PubChem (CID 71308112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).