1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate

C16H21NO4 — CID 130300909

IUPAC1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C16H21NO4/c1-11(15(18)21-12(2)14-8-9-14)17-16(19)20-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,19)/t11-,12?/m0/s1
InChIKeyXFXVPLQJXRKWDI-PXYINDEMSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds6

About 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate

1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 130300909) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID130300909
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C16H21NO4/c1-11(15(18)21-12(2)14-8-9-14)17-16(19)20-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,19)/t11-,12?/m0/s1
InChIKeyXFXVPLQJXRKWDI-PXYINDEMSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 70494708
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 130300909) is 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate is CC(OC(=O)[C@H](C)NC(=O)OCc1ccccc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is XFXVPLQJXRKWDI-PXYINDEMSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(15(18)21-12(2)14-8-9-14)17-16(19)20-10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,19)/t11-,12?/m0/s1.
What are the key properties of 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 291.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 130300909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).