(3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C14H24N2O4 — CID 40640973

IUPAC(3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m1/s1
InChIKeyNENPYTRHICXVCS-AGIUHOORSA-N
MW284.36 g/mol
LogP0.81
Rot. Bonds6

About (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 40640973) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID40640973
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m1/s1
InChIKeyNENPYTRHICXVCS-AGIUHOORSA-N
XLogP0.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 40640973) is (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O.
What is the InChIKey of (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is NENPYTRHICXVCS-AGIUHOORSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m1/s1.
What are the key properties of (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 40640973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).