methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate

C14H25NO4 — CID 158270348

IUPACmethyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate
SMILESCCC/C=C/C(O)CC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-11(16)9-12(17)15-13(10(2)3)14(18)19-4/h7-8,10-11,13,16H,5-6,9H2,1-4H3,(H,15,17)/b8-7+/t11?,13-/m0/s1
InChIKeyPAPSOTZZDUIGJO-XHJCKFLWSA-N
MW271.36 g/mol
LogP1.41
Rot. Bonds8

About methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate (PubChem CID 158270348) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate
PubChem CID158270348
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate
SMILESCCC/C=C/C(O)CC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-11(16)9-12(17)15-13(10(2)3)14(18)19-4/h7-8,10-11,13,16H,5-6,9H2,1-4H3,(H,15,17)/b8-7+/t11?,13-/m0/s1
InChIKeyPAPSOTZZDUIGJO-XHJCKFLWSA-N
XLogP1.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate 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-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
CID 126677638
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
4-hydroxynon-5-en-2-one
CID 71379683
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
dimethyl 2-[(E)-hept-3-en-2-yl]propanedioate
CID 134981164
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
methyl 2-[(4-amino-3-ethoxybutanoyl)amino]-3-methylbutanoate
CID 114227387
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate (CID 158270348) is methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate is CCC/C=C/C(O)CC(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate?
The InChIKey is PAPSOTZZDUIGJO-XHJCKFLWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-6-7-8-11(16)9-12(17)15-13(10(2)3)14(18)19-4/h7-8,10-11,13,16H,5-6,9H2,1-4H3,(H,15,17)/b8-7+/t11?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate has a molecular weight of 271.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 158270348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).