benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C16H20N2O3 — CID 170051086

IUPACbenzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESN[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O
InChIInChI=1S/C16H20N2O3/c17-14(10-13-8-9-18-16(13)20)6-7-15(19)21-11-12-4-2-1-3-5-12/h1-7,13-14H,8-11,17H2,(H,18,20)/b7-6+/t13?,14-/m1/s1
InChIKeyITDYMJILSXUPDJ-VPPMGHBHSA-N
MW288.35 g/mol
LogP1.14
Rot. Bonds6

About benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 170051086) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Namebenzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID170051086
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namebenzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESN[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O
InChIInChI=1S/C16H20N2O3/c17-14(10-13-8-9-18-16(13)20)6-7-15(19)21-11-12-4-2-1-3-5-12/h1-7,13-14H,8-11,17H2,(H,18,20)/b7-6+/t13?,14-/m1/s1
InChIKeyITDYMJILSXUPDJ-VPPMGHBHSA-N
XLogP1.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E,4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11489650
(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90869130
(3S)-3-[(2R)-2-phenyl-3-phenylmethoxypropyl]pyrrolidin-2-one
CID 118420758
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
(2S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 162695553
1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid
CID 162685345
benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate
CID 174500033
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11296370
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750

Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 170051086) is benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is N[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O.
What is the InChIKey of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is ITDYMJILSXUPDJ-VPPMGHBHSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-14(10-13-8-9-18-16(13)20)6-7-15(19)21-11-12-4-2-1-3-5-12/h1-7,13-14H,8-11,17H2,(H,18,20)/b7-6+/t13?,14-/m1/s1.
What are the key properties of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 288.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 170051086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).