(2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid

C19H34N2O4 — CID 90736445

IUPAC(2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid
SMILESC=CC(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H34N2O4/c1-4-16(22)20-14-12-10-8-6-5-7-9-11-13-17(23)21-18(15(2)3)19(24)25/h4,15,18H,1,5-14H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyIOAWORQCLADULW-SFHVURJKSA-N
MW354.49 g/mol
LogP3.02
Rot. Bonds15

About (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid

(2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid (PubChem CID 90736445) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid
PubChem CID90736445
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid
SMILESC=CC(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H34N2O4/c1-4-16(22)20-14-12-10-8-6-5-7-9-11-13-17(23)21-18(15(2)3)19(24)25/h4,15,18H,1,5-14H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyIOAWORQCLADULW-SFHVURJKSA-N
XLogP3.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid
CID 127025411
(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
CID 135239967
N-Oleoyl Valine
CID 46917638
N-Stearoyl valine
CID 14809078
(2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid
CID 127048896
N-palmitoyl valine
CID 11348810
N-Linoleoyl valine
CID 52922069
N-(1-Oxododecyl)-L-valine
CID 26658
2-(Hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
N-Undec-10-enoyl-L-leucine
CID 10542049
N-Dodecanoyl-valine
CID 13313084
3-Methyl-2-(octadecanoylamino)butanoic acid
CID 14809077

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid (CID 90736445) is (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid is C=CC(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid?
The InChIKey is IOAWORQCLADULW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-4-16(22)20-14-12-10-8-6-5-7-9-11-13-17(23)21-18(15(2)3)19(24)25/h4,15,18H,1,5-14H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid?
(2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.02, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[11-(prop-2-enoylamino)undecanoylamino]butanoic acid is sourced from PubChem (CID 90736445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).