4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C19H26N2O6 — CID 25003957

IUPAC4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O6/c22-15(17(24)20-10-12-4-2-1-3-5-12)16(23)18(25)21-11-13-6-8-14(9-7-13)19(26)27/h1-5,13-16,22-23H,6-11H2,(H,20,24)(H,21,25)(H,26,27)/t13?,14?,15-,16-/m1/s1
InChIKeyQTWJCXADOQPOQK-QDIHITRGSA-N
MW378.43 g/mol
LogP0.03
Rot. Bonds8

About 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 25003957) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID25003957
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O6/c22-15(17(24)20-10-12-4-2-1-3-5-12)16(23)18(25)21-11-13-6-8-14(9-7-13)19(26)27/h1-5,13-16,22-23H,6-11H2,(H,20,24)(H,21,25)(H,26,27)/t13?,14?,15-,16-/m1/s1
InChIKeyQTWJCXADOQPOQK-QDIHITRGSA-N
XLogP0.03
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 68786677
N-benzyl-3-cyclopropyl-2,3-dihydroxypropanamide
CID 70849144
methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 134422433
4-[[[4-(difluoromethyl)phenyl]methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 146143091
N-[4-(cyclopropylmethylamino)-3-hydroxy-4-oxobutan-2-yl]benzamide
CID 134349733
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525485
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 25003957) is 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccccc2)CC1.
What is the InChIKey of 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QTWJCXADOQPOQK-QDIHITRGSA-N. The full InChI is InChI=1S/C19H26N2O6/c22-15(17(24)20-10-12-4-2-1-3-5-12)16(23)18(25)21-11-13-6-8-14(9-7-13)19(26)27/h1-5,13-16,22-23H,6-11H2,(H,20,24)(H,21,25)(H,26,27)/t13?,14?,15-,16-/m1/s1.
What are the key properties of 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 0.03, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25003957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).