(3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid

C14H24N2O4 — CID 58637760

IUPAC(3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H24N2O4/c1-5-6-12(15-10(4)17)14(20)16-11(7-9(2)3)8-13(18)19/h5,9,11-12H,1,6-8H2,2-4H3,(H,15,17)(H,16,20)(H,18,19)/t11-,12?/m0/s1
InChIKeyHUISOAJPGHVMMO-PXYINDEMSA-N
MW284.36 g/mol
LogP1.07
Rot. Bonds9

About (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid

(3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid (PubChem CID 58637760) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid
PubChem CID58637760
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H24N2O4/c1-5-6-12(15-10(4)17)14(20)16-11(7-9(2)3)8-13(18)19/h5,9,11-12H,1,6-8H2,2-4H3,(H,15,17)(H,16,20)(H,18,19)/t11-,12?/m0/s1
InChIKeyHUISOAJPGHVMMO-PXYINDEMSA-N
XLogP1.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-((S)-(E)-Dec-3-enoylamino)-5-methyl-hexanoic acid
CID 9971867
(1R,2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methylene-cyclopentanecarboxylic acid
CID 5275679
N(1)Gly(allyl)-D-Val-OH.H-Aad(1)-OH
CID 14136489
cis-(1R,2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylidenecyclopentane-1-carboxylic acid;hydrochloride
CID 45262143
Stravidin S5
CID 156582755
Stravidin S4
CID 156582756
2-Acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid
CID 45359443
4-(4-Aminocyclohexa-2,5-dien-1-yl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoic acid
CID 10357987
3-[[[2-[Acetyl(methyl)amino]acetyl]amino]methyl]-5-methyl-4-methylidenehexanoic acid
CID 20707117
(3R)-3-(dec-4-enoylamino)-5-methylhexanoic acid
CID 53679201
(3R)-3-(dec-3-enoylamino)-5-methylhexanoic acid
CID 53872092
(3R,4S)-4-methyl-3-(pent-4-enoylamino)hexanoic acid
CID 57874065

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid?
The IUPAC name of (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid (CID 58637760) is (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid is C=CCC(NC(C)=O)C(=O)N[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid?
The InChIKey is HUISOAJPGHVMMO-PXYINDEMSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-5-6-12(15-10(4)17)14(20)16-11(7-9(2)3)8-13(18)19/h5,9,11-12H,1,6-8H2,2-4H3,(H,15,17)(H,16,20)(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid?
(3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid is sourced from PubChem (CID 58637760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).