(2S,4R)-4-carbamoyl-2-propylhexanoic acid

C10H19NO3 — CID 59815875

IUPAC(2S,4R)-4-carbamoyl-2-propylhexanoic acid
SMILESCCC[C@@H](CC(CC)C(N)=O)C(=O)O
InChIInChI=1S/C10H19NO3/c1-3-5-8(10(13)14)6-7(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H2,11,12)(H,13,14)/t7?,8-/m0/s1
InChIKeyRWHJXNFENLNRCI-MQWKRIRWSA-N
MW201.27 g/mol
LogP1.39
Rot. Bonds7

About (2S,4R)-4-carbamoyl-2-propylhexanoic acid

(2S,4R)-4-carbamoyl-2-propylhexanoic acid (PubChem CID 59815875) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (2S,4R)-4-carbamoyl-2-propylhexanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-carbamoyl-2-propylhexanoic acid
PubChem CID59815875
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(2S,4R)-4-carbamoyl-2-propylhexanoic acid
SMILESCCC[C@@H](CC(CC)C(N)=O)C(=O)O
InChIInChI=1S/C10H19NO3/c1-3-5-8(10(13)14)6-7(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H2,11,12)(H,13,14)/t7?,8-/m0/s1
InChIKeyRWHJXNFENLNRCI-MQWKRIRWSA-N
XLogP1.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-ethylpentanoic acid
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4-carbamoyl-2-pentylnonanoic acid
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4,6-dicarbamoyl-2-methyloctanoic acid
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2-ethylpentanoic acid;2-hydroxyacetic acid
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2-ethyl-6-propylheptanedioic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-carbamoyl-2-propylhexanoic acid?
The IUPAC name of (2S,4R)-4-carbamoyl-2-propylhexanoic acid (CID 59815875) is (2S,4R)-4-carbamoyl-2-propylhexanoic acid.
What is the SMILES notation for (2S,4R)-4-carbamoyl-2-propylhexanoic acid?
The canonical SMILES for (2S,4R)-4-carbamoyl-2-propylhexanoic acid is CCC[C@@H](CC(CC)C(N)=O)C(=O)O.
What is the InChIKey of (2S,4R)-4-carbamoyl-2-propylhexanoic acid?
The InChIKey is RWHJXNFENLNRCI-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-5-8(10(13)14)6-7(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H2,11,12)(H,13,14)/t7?,8-/m0/s1.
What are the key properties of (2S,4R)-4-carbamoyl-2-propylhexanoic acid?
(2S,4R)-4-carbamoyl-2-propylhexanoic acid has a molecular weight of 201.27 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-carbamoyl-2-propylhexanoic acid is sourced from PubChem (CID 59815875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).