benzyl (2S)-2-(prop-2-enylamino)propanoate

C13H17NO2 — CID 10922005

IUPACbenzyl (2S)-2-(prop-2-enylamino)propanoate
SMILESC=CCN[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-9-14-11(2)13(15)16-10-12-7-5-4-6-8-12/h3-8,11,14H,1,9-10H2,2H3/t11-/m0/s1
InChIKeySCUFQPUVPLPCGF-NSHDSACASA-N
MW219.28 g/mol
LogP1.89
Rot. Bonds6

About benzyl (2S)-2-(prop-2-enylamino)propanoate

benzyl (2S)-2-(prop-2-enylamino)propanoate (PubChem CID 10922005) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is benzyl (2S)-2-(prop-2-enylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(prop-2-enylamino)propanoate
PubChem CID10922005
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namebenzyl (2S)-2-(prop-2-enylamino)propanoate
SMILESC=CCN[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-9-14-11(2)13(15)16-10-12-7-5-4-6-8-12/h3-8,11,14H,1,9-10H2,2H3/t11-/m0/s1
InChIKeySCUFQPUVPLPCGF-NSHDSACASA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl 2-methylhex-5-enoate
CID 14713099
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate
CID 67506981
benzyl (2S)-2-aminopropanoate
CID 726858
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(prop-2-enylamino)propanoate?
The IUPAC name of benzyl (2S)-2-(prop-2-enylamino)propanoate (CID 10922005) is benzyl (2S)-2-(prop-2-enylamino)propanoate.
What is the SMILES notation for benzyl (2S)-2-(prop-2-enylamino)propanoate?
The canonical SMILES for benzyl (2S)-2-(prop-2-enylamino)propanoate is C=CCN[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(prop-2-enylamino)propanoate?
The InChIKey is SCUFQPUVPLPCGF-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-9-14-11(2)13(15)16-10-12-7-5-4-6-8-12/h3-8,11,14H,1,9-10H2,2H3/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-(prop-2-enylamino)propanoate?
benzyl (2S)-2-(prop-2-enylamino)propanoate has a molecular weight of 219.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(prop-2-enylamino)propanoate is sourced from PubChem (CID 10922005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).