(2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid

C16H27NO6 — CID 58248915

IUPAC(2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid
SMILESCC(C)CC(CC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCC[C@@H](C)CO
InChIInChI=1S/C16H27NO6/c1-9(2)6-11(15(20)17-5-4-10(3)8-18)7-12(19)13-14(23-13)16(21)22/h9-11,13-14,18H,4-8H2,1-3H3,(H,17,20)(H,21,22)/t10-,11?,13-,14+/m1/s1
InChIKeyAQSZAPIGDDZXMO-WDFAYWTNSA-N
MW329.39 g/mol
LogP0.59
Rot. Bonds11

About (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid (PubChem CID 58248915) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid
PubChem CID58248915
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name(2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid
SMILESCC(C)CC(CC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCC[C@@H](C)CO
InChIInChI=1S/C16H27NO6/c1-9(2)6-11(15(20)17-5-4-10(3)8-18)7-12(19)13-14(23-13)16(21)22/h9-11,13-14,18H,4-8H2,1-3H3,(H,17,20)(H,21,22)/t10-,11?,13-,14+/m1/s1
InChIKeyAQSZAPIGDDZXMO-WDFAYWTNSA-N
XLogP0.59
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid (CID 58248915) is (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid is CC(C)CC(CC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCC[C@@H](C)CO.
What is the InChIKey of (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid?
The InChIKey is AQSZAPIGDDZXMO-WDFAYWTNSA-N. The full InChI is InChI=1S/C16H27NO6/c1-9(2)6-11(15(20)17-5-4-10(3)8-18)7-12(19)13-14(23-13)16(21)22/h9-11,13-14,18H,4-8H2,1-3H3,(H,17,20)(H,21,22)/t10-,11?,13-,14+/m1/s1.
What are the key properties of (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 0.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 58248915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).