(2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid

C17H24N2O7 — CID 126627379

IUPAC(2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid
SMILESCOc1cc(CNC(=O)[C@H](C[C@H](C)C(=O)O)NC=O)cc(OC)c1OC
InChIInChI=1S/C17H24N2O7/c1-10(17(22)23)5-12(19-9-20)16(21)18-8-11-6-13(24-2)15(26-4)14(7-11)25-3/h6-7,9-10,12H,5,8H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1
InChIKeyAAGKZKVSKYRPGR-JQWIXIFHSA-N
MW368.39 g/mol
LogP0.55
Rot. Bonds11

About (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid

(2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid (PubChem CID 126627379) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid
PubChem CID126627379
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name(2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid
SMILESCOc1cc(CNC(=O)[C@H](C[C@H](C)C(=O)O)NC=O)cc(OC)c1OC
InChIInChI=1S/C17H24N2O7/c1-10(17(22)23)5-12(19-9-20)16(21)18-8-11-6-13(24-2)15(26-4)14(7-11)25-3/h6-7,9-10,12H,5,8H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1
InChIKeyAAGKZKVSKYRPGR-JQWIXIFHSA-N
XLogP0.55
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid
CID 119237458
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
(2R)-2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119312695
2-methyl-N-[(2S)-4-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]benzamide
CID 9483335
2-amino-2-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119272323
(2R)-2-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311821
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
3-(3-fluorophenyl)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 48850397
2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 122280201
2-(N-methylsulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 132666802
2-(prop-2-enylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 78912271

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid?
The IUPAC name of (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid (CID 126627379) is (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid.
What is the SMILES notation for (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid?
The canonical SMILES for (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid is COc1cc(CNC(=O)[C@H](C[C@H](C)C(=O)O)NC=O)cc(OC)c1OC.
What is the InChIKey of (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid?
The InChIKey is AAGKZKVSKYRPGR-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-10(17(22)23)5-12(19-9-20)16(21)18-8-11-6-13(24-2)15(26-4)14(7-11)25-3/h6-7,9-10,12H,5,8H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid?
(2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid has a molecular weight of 368.39 g/mol, XLogP of 0.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-formamido-2-methyl-5-oxo-5-[(3,4,5-trimethoxyphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 126627379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).