methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate

C16H20N2O4 — CID 15172410

IUPACmethyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C16H20N2O4/c1-12(19)18-14(11-13-7-4-3-5-8-13)16(21)17-10-6-9-15(20)22-2/h3-9,14H,10-11H2,1-2H3,(H,17,21)(H,18,19)/b9-6+/t14-/m0/s1
InChIKeyRGCYVAABJAFFLP-MRZGDXHCSA-N
MW304.35 g/mol
LogP0.58
Rot. Bonds7

About methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate

methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate (PubChem CID 15172410) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate
PubChem CID15172410
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C16H20N2O4/c1-12(19)18-14(11-13-7-4-3-5-8-13)16(21)17-10-6-9-15(20)22-2/h3-9,14H,10-11H2,1-2H3,(H,17,21)(H,18,19)/b9-6+/t14-/m0/s1
InChIKeyRGCYVAABJAFFLP-MRZGDXHCSA-N
XLogP0.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.58
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

N,beta,beta-Trimethyl-L-phenylalanyl-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-buten-1-yl)-N,3-dimethyl-L-valinamide
CID 6918637
L-Phenylalanyl-L-alanine
CID 5488196
Leucyl-phenylalanine amide
CID 3082491
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
peptide 30 [PMID: 27019010]
CID 11750118
N,Beta,Beta-Trimethyl-L-Phenylalanyl-N-[(3s,4z)-5-Carboxy-2-Methylhex-4-En-3-Yl]-N,3-Dimethyl-L-Valinamide
CID 44393128
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-ethenylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10097481
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-ethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10128315
N,beta,beta,3-tetramethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropyl-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 10435564
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10435735
N,beta,beta,3,5-pentamethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropyl-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 10436093

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate (CID 15172410) is methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate?
The InChIKey is RGCYVAABJAFFLP-MRZGDXHCSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12(19)18-14(11-13-7-4-3-5-8-13)16(21)17-10-6-9-15(20)22-2/h3-9,14H,10-11H2,1-2H3,(H,17,21)(H,18,19)/b9-6+/t14-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate?
methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate is sourced from PubChem (CID 15172410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).