(E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid

C13H22N2O4 — CID 159251046

IUPAC(E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid
SMILESCCCC(=O)NCC(=O)N(C)[C@@H](C)/C=C(\C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-5-6-11(16)14-8-12(17)15(4)10(3)7-9(2)13(18)19/h7,10H,5-6,8H2,1-4H3,(H,14,16)(H,18,19)/b9-7+/t10-/m0/s1
InChIKeyYIEQZANZEJWABL-PCYYEKQGSA-N
MW270.33 g/mol
LogP0.78
Rot. Bonds7

About (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid

(E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid (PubChem CID 159251046) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid
PubChem CID159251046
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid
SMILESCCCC(=O)NCC(=O)N(C)[C@@H](C)/C=C(\C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-5-6-11(16)14-8-12(17)15(4)10(3)7-9(2)13(18)19/h7,10H,5-6,8H2,1-4H3,(H,14,16)(H,18,19)/b9-7+/t10-/m0/s1
InChIKeyYIEQZANZEJWABL-PCYYEKQGSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
3-[[2-(butanoylamino)acetyl]-methylamino]propanoic acid
CID 115596400
2-[[2-(butanoylamino)acetyl]-butan-2-ylamino]acetic acid
CID 119955160
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
N-[2-[1-aminopropan-2-yl(methyl)amino]-2-oxoethyl]-4-methylpentanamide;hydrochloride
CID 119582150
(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 159314227
N-(2-chloropropyl)butanamide
CID 57294659
(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161300643
ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane
CID 157242710
2-amino-N-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]acetamide
CID 60847744
4-butanoyl-2-methylpent-2-enedioic acid
CID 91564406

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid?
The IUPAC name of (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid (CID 159251046) is (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid is CCCC(=O)NCC(=O)N(C)[C@@H](C)/C=C(\C)C(=O)O.
What is the InChIKey of (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid?
The InChIKey is YIEQZANZEJWABL-PCYYEKQGSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-6-11(16)14-8-12(17)15(4)10(3)7-9(2)13(18)19/h7,10H,5-6,8H2,1-4H3,(H,14,16)(H,18,19)/b9-7+/t10-/m0/s1.
What are the key properties of (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid?
(E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-(butanoylamino)acetyl]-methylamino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 159251046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).