methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate

C14H23N3O5 — CID 152742112

IUPACmethyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate
SMILESCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C14H23N3O5/c1-4-5-12(19)17-10(8-11(15)18)14(21)16-9(2)6-7-13(20)22-3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,15,18)(H,16,21)(H,17,19)/b7-6+/t9-,10+/m0/s1
InChIKeyZZVCGADJLIAQPE-LOSXEJPUSA-N
MW313.35 g/mol
LogP-0.62
Rot. Bonds9

About methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate

methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate (PubChem CID 152742112) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate
PubChem CID152742112
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Namemethyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate
SMILESCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C14H23N3O5/c1-4-5-12(19)17-10(8-11(15)18)14(21)16-9(2)6-7-13(20)22-3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,15,18)(H,16,21)(H,17,19)/b7-6+/t9-,10+/m0/s1
InChIKeyZZVCGADJLIAQPE-LOSXEJPUSA-N
XLogP-0.62
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-amino-2-(4-methoxypentanoylamino)-4-oxobutanoic acid
CID 107821409
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
5-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-2-[[4-[[4-(butanoylamino)-5-methoxy-5-oxopentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 177284901
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
(2S)-2-(decanoylamino)butanediamide
CID 54547398
methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
CID 162387318
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
CID 103870299
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
CID 162387523

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate?
The IUPAC name of methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate (CID 152742112) is methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate is CCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate?
The InChIKey is ZZVCGADJLIAQPE-LOSXEJPUSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-4-5-12(19)17-10(8-11(15)18)14(21)16-9(2)6-7-13(20)22-3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,15,18)(H,16,21)(H,17,19)/b7-6+/t9-,10+/m0/s1.
What are the key properties of methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate?
methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate has a molecular weight of 313.35 g/mol, XLogP of -0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate is sourced from PubChem (CID 152742112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).