(4S)-4-acetamido-5-hydroxyhex-5-enoic acid

C8H13NO4 — CID 58379239

IUPAC(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
SMILESC=C(O)[C@H](CCC(=O)O)NC(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)7(9-6(2)11)3-4-8(12)13/h7,10H,1,3-4H2,2H3,(H,9,11)(H,12,13)/t7-/m0/s1
InChIKeyWFQGDZWYYCXWGT-ZETCQYMHSA-N
MW187.19 g/mol
LogP0.43
Rot. Bonds5

About (4S)-4-acetamido-5-hydroxyhex-5-enoic acid

(4S)-4-acetamido-5-hydroxyhex-5-enoic acid (PubChem CID 58379239) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (4S)-4-acetamido-5-hydroxyhex-5-enoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
PubChem CID58379239
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
SMILESC=C(O)[C@H](CCC(=O)O)NC(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)7(9-6(2)11)3-4-8(12)13/h7,10H,1,3-4H2,2H3,(H,9,11)(H,12,13)/t7-/m0/s1
InChIKeyWFQGDZWYYCXWGT-ZETCQYMHSA-N
XLogP0.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamidopentanedioic acid
CID 161394708
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
N-[(2R)-1,3-dihydroxybut-3-en-2-yl]acetamide
CID 87061144
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
4-acetamido-5-oxo-5-(3-oxobutylamino)pentanoic acid
CID 89197770
magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 87992520
(4S)-4-acetamido-5-(2,3-dihydroxypropoxy)-5-oxopentanoic acid
CID 11129133
(4S)-4-acetamido-5-fluoropentanoic acid
CID 13477559
calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)
CID 122611053
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-hydroxyhex-5-enoic acid?
The IUPAC name of (4S)-4-acetamido-5-hydroxyhex-5-enoic acid (CID 58379239) is (4S)-4-acetamido-5-hydroxyhex-5-enoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-hydroxyhex-5-enoic acid?
The canonical SMILES for (4S)-4-acetamido-5-hydroxyhex-5-enoic acid is C=C(O)[C@H](CCC(=O)O)NC(C)=O.
What is the InChIKey of (4S)-4-acetamido-5-hydroxyhex-5-enoic acid?
The InChIKey is WFQGDZWYYCXWGT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(10)7(9-6(2)11)3-4-8(12)13/h7,10H,1,3-4H2,2H3,(H,9,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-hydroxyhex-5-enoic acid?
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-hydroxyhex-5-enoic acid is sourced from PubChem (CID 58379239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).