(3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid

C19H32N2O4 — CID 5464654

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid
SMILESCC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C19H32N2O4/c1-3-15(9-13-7-5-4-6-8-13)25-17-11-14(19(23)24)10-16(20)18(17)21-12(2)22/h11,13,15-18H,3-10,20H2,1-2H3,(H,21,22)(H,23,24)/t15-,16-,17+,18+/m0/s1
InChIKeyAQRGYVZHOSSLOY-WNRNVDISSA-N
MW352.48 g/mol
LogP2.37
Rot. Bonds7

About (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid (PubChem CID 5464654) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid
PubChem CID5464654
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid
SMILESCC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C19H32N2O4/c1-3-15(9-13-7-5-4-6-8-13)25-17-11-14(19(23)24)10-16(20)18(17)21-12(2)22/h11,13,15-18H,3-10,20H2,1-2H3,(H,21,22)(H,23,24)/t15-,16-,17+,18+/m0/s1
InChIKeyAQRGYVZHOSSLOY-WNRNVDISSA-N
XLogP2.37
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid (CID 5464654) is (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid is CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid?
The InChIKey is AQRGYVZHOSSLOY-WNRNVDISSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-3-15(9-13-7-5-4-6-8-13)25-17-11-14(19(23)24)10-16(20)18(17)21-12(2)22/h11,13,15-18H,3-10,20H2,1-2H3,(H,21,22)(H,23,24)/t15-,16-,17+,18+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-[(2S)-1-cyclohexylbutan-2-yl]oxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 5464654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).