trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid

C12H21NO4 — CID 137348030

IUPACtrans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid
SMILESCC(C)C[C@H](N)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-6(2)3-10(13)11(15)8-4-7(14)5-9(8)12(16)17/h6,8-11,15H,3-5,13H2,1-2H3,(H,16,17)/t8-,9-,10+,11+/m1/s1
InChIKeyBYQBKCJRZDGCMJ-ZNSHCXBVSA-N
MW243.30 g/mol
LogP0.40
Rot. Bonds5

About trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid (PubChem CID 137348030) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid
PubChem CID137348030
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametrans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid
SMILESCC(C)C[C@H](N)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-6(2)3-10(13)11(15)8-4-7(14)5-9(8)12(16)17/h6,8-11,15H,3-5,13H2,1-2H3,(H,16,17)/t8-,9-,10+,11+/m1/s1
InChIKeyBYQBKCJRZDGCMJ-ZNSHCXBVSA-N
XLogP0.40
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid (CID 137348030) is trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid is CC(C)C[C@H](N)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid?
The InChIKey is BYQBKCJRZDGCMJ-ZNSHCXBVSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6(2)3-10(13)11(15)8-4-7(14)5-9(8)12(16)17/h6,8-11,15H,3-5,13H2,1-2H3,(H,16,17)/t8-,9-,10+,11+/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 137348030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).