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

C19H26N2O6 — CID 25003957

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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