methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate

C16H21NO3 — CID 10660019

IUPACmethyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](C)NC(=O)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-8-14(16(19)20-3)12(2)17-15(18)11-13-9-6-5-7-10-13/h4-7,9-10,12,14H,1,8,11H2,2-3H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyRQCGZMAXBZGIKV-JSGCOSHPSA-N
MW275.35 g/mol
LogP2.10
Rot. Bonds7

About methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate

methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate (PubChem CID 10660019) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate
PubChem CID10660019
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](C)NC(=O)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-8-14(16(19)20-3)12(2)17-15(18)11-13-9-6-5-7-10-13/h4-7,9-10,12,14H,1,8,11H2,2-3H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyRQCGZMAXBZGIKV-JSGCOSHPSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
N-hept-1-en-4-yl-2-phenylacetamide
CID 10331469
3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 70153736
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
methyl (2R)-2-[(R)-phenyl(trimethylsilyloxy)methyl]pent-4-enoate
CID 101058397
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
N-(1-methoxy-2-methylpropyl)-2-phenylacetamide
CID 58769252
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
CID 91321403
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate (CID 10660019) is methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@H](C)NC(=O)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate?
The InChIKey is RQCGZMAXBZGIKV-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-8-14(16(19)20-3)12(2)17-15(18)11-13-9-6-5-7-10-13/h4-7,9-10,12,14H,1,8,11H2,2-3H3,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate?
methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate is sourced from PubChem (CID 10660019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).