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

C12H22N2O3 — CID 154639009

IUPAC(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1N
InChIInChI=1S/C12H22N2O3/c1-3-8(4-2)17-10-6-7(12(15)16)5-9(13)11(10)14/h6,8-11H,3-5,13-14H2,1-2H3,(H,15,16)/t9-,10+,11+/m1/s1
InChIKeyRNQDCSINGDYZIY-VWYCJHECSA-N
MW242.32 g/mol
LogP0.63
Rot. Bonds5

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

(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 154639009) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID154639009
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1N
InChIInChI=1S/C12H22N2O3/c1-3-8(4-2)17-10-6-7(12(15)16)5-9(13)11(10)14/h6,8-11H,3-5,13-14H2,1-2H3,(H,15,16)/t9-,10+,11+/m1/s1
InChIKeyRNQDCSINGDYZIY-VWYCJHECSA-N
XLogP0.63
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid
CID 71616205
5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 22328043
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 78135175
(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid
CID 66921999
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
1-[(3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexen-1-yl]heptan-1-one
CID 126608531
(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 10890909
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 154639009) is (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1N.
What is the InChIKey of (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is RNQDCSINGDYZIY-VWYCJHECSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-8(4-2)17-10-6-7(12(15)16)5-9(13)11(10)14/h6,8-11H,3-5,13-14H2,1-2H3,(H,15,16)/t9-,10+,11+/m1/s1.
What are the key properties of (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 154639009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).