(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid

C12H19NO4 — CID 104964499

IUPAC(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CC1=CCCCC1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(14)11(12(16)17)13-10(15)7-9-5-3-2-4-6-9/h5,8,11,14H,2-4,6-7H2,1H3,(H,13,15)(H,16,17)/t8-,11+/m1/s1
InChIKeySSVHHBSOUVWGLM-KCJUWKMLSA-N
MW241.29 g/mol
LogP0.83
Rot. Bonds5

About (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964499) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104964499
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CC1=CCCCC1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(14)11(12(16)17)13-10(15)7-9-5-3-2-4-6-9/h5,8,11,14H,2-4,6-7H2,1H3,(H,13,15)(H,16,17)/t8-,11+/m1/s1
InChIKeySSVHHBSOUVWGLM-KCJUWKMLSA-N
XLogP0.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.83
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

(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate
CID 63564809
N-(1-aminobutan-2-yl)-2-(cyclohexen-1-yl)acetamide
CID 65193722
2-(cyclohexen-1-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798785
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
2-(cyclohexen-1-yl)-N-[2-(1-hydroxyethyl)phenyl]acetamide
CID 63563470
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
1-(cyclohexen-1-yl)-6-methylheptan-2-one
CID 116659759
1-(cyclohexen-1-yl)-3-hydroxypropan-2-one
CID 130030095
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013739
N-(2-aminoethyl)-2-(cyclohexen-1-yl)acetamide
CID 63564998

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid (CID 104964499) is (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CC1=CCCCC1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is SSVHHBSOUVWGLM-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(14)11(12(16)17)13-10(15)7-9-5-3-2-4-6-9/h5,8,11,14H,2-4,6-7H2,1H3,(H,13,15)(H,16,17)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).