dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate

C16H26N2O9 — CID 10548423

IUPACdimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate
SMILESCOC(=O)C(O)CCC[C@H](NC(=O)C[C@H](NC(C)=O)C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26N2O9/c1-9(19)17-11(15(23)26-3)8-13(21)18-10(14(22)25-2)6-5-7-12(20)16(24)27-4/h10-12,20H,5-8H2,1-4H3,(H,17,19)(H,18,21)/t10-,11-,12?/m0/s1
InChIKeyQCEZMWRDUTYLJU-NDQFZYFBSA-N
MW390.39 g/mol
LogP-1.58
Rot. Bonds11

About dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate

dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate (PubChem CID 10548423) has the molecular formula C16H26N2O9 and a molecular weight of 390.39 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate
PubChem CID10548423
Molecular FormulaC16H26N2O9
Molecular Weight390.39 g/mol
Exact Mass390.16
IUPAC Namedimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate
SMILESCOC(=O)C(O)CCC[C@H](NC(=O)C[C@H](NC(C)=O)C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26N2O9/c1-9(19)17-11(15(23)26-3)8-13(21)18-10(14(22)25-2)6-5-7-12(20)16(24)27-4/h10-12,20H,5-8H2,1-4H3,(H,17,19)(H,18,21)/t10-,11-,12?/m0/s1
InChIKeyQCEZMWRDUTYLJU-NDQFZYFBSA-N
XLogP-1.58
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate 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

dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
CID 157010257
CID 157010257
methyl 2-acetamidooctanoate
CID 6429509
dimethyl 2-acetamidononanedioate
CID 71387450
dimethyl (2S)-2-acetamido-6-oxoheptanedioate
CID 15289008
5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid
CID 135210774
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
methyl 5-chloro-2-hydroxypentanoate
CID 55302399
methyl (2S)-2-hydroxyheptanoate
CID 71444954
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate?
The IUPAC name of dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate (CID 10548423) is dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate is COC(=O)C(O)CCC[C@H](NC(=O)C[C@H](NC(C)=O)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate?
The InChIKey is QCEZMWRDUTYLJU-NDQFZYFBSA-N. The full InChI is InChI=1S/C16H26N2O9/c1-9(19)17-11(15(23)26-3)8-13(21)18-10(14(22)25-2)6-5-7-12(20)16(24)27-4/h10-12,20H,5-8H2,1-4H3,(H,17,19)(H,18,21)/t10-,11-,12?/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate?
dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate has a molecular weight of 390.39 g/mol, XLogP of -1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate is sourced from PubChem (CID 10548423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).