(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid

C12H19NO4 — CID 107822655

IUPAC(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)C1C2CCCCC21
InChIInChI=1S/C12H19NO4/c14-6-5-9(12(16)17)13-11(15)10-7-3-1-2-4-8(7)10/h7-10,14H,1-6H2,(H,13,15)(H,16,17)/t7?,8?,9-,10?/m0/s1
InChIKeyVFTNJAPTQTWOSA-HTEYAMCKSA-N
MW241.29 g/mol
LogP0.37
Rot. Bonds5

About (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid

(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid (PubChem CID 107822655) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid
PubChem CID107822655
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)C1C2CCCCC21
InChIInChI=1S/C12H19NO4/c14-6-5-9(12(16)17)13-11(15)10-7-3-1-2-4-8(7)10/h7-10,14H,1-6H2,(H,13,15)(H,16,17)/t7?,8?,9-,10?/m0/s1
InChIKeyVFTNJAPTQTWOSA-HTEYAMCKSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786592
(2R)-2-(cyclobutanecarbonylamino)-4-hydroxybutanoic acid
CID 107823219
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
CID 81451503
N-(1-hydroxypentan-3-yl)bicyclo[4.1.0]heptane-7-carboxamide
CID 109478793
(2S)-2-[[2-(cyclopentylamino)acetyl]amino]-4-hydroxybutanoic acid
CID 114005220
4-hydroxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 104901043
(2R)-4-hydroxy-2-(oxolane-3-carbonylamino)butanoic acid
CID 107823475
(2R)-2-(cycloheptylcarbamoylamino)-4-hydroxybutanoic acid
CID 114005381
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
(2S)-4-hydroxy-2-[[(3S)-piperidine-3-carbonyl]amino]butanoic acid
CID 107824929
2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 103161841
(2S)-2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 107822267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid (CID 107822655) is (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)C1C2CCCCC21.
What is the InChIKey of (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid?
The InChIKey is VFTNJAPTQTWOSA-HTEYAMCKSA-N. The full InChI is InChI=1S/C12H19NO4/c14-6-5-9(12(16)17)13-11(15)10-7-3-1-2-4-8(7)10/h7-10,14H,1-6H2,(H,13,15)(H,16,17)/t7?,8?,9-,10?/m0/s1.
What are the key properties of (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid?
(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107822655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).