methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate

C21H31NO5 — CID 71100496

IUPACmethyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate
SMILESCCCCCCCC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H31NO5/c1-3-4-5-6-10-13-18(23)14-15-19(20(24)26-2)22-21(25)27-16-17-11-8-7-9-12-17/h7-9,11-12,19H,3-6,10,13-16H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyDFMNYJXJCKYQOY-IBGZPJMESA-N
MW377.48 g/mol
LogP4.16
Rot. Bonds13

About methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate

methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate (PubChem CID 71100496) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate.

Molecular Properties

Compound Namemethyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate
PubChem CID71100496
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate
SMILESCCCCCCCC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H31NO5/c1-3-4-5-6-10-13-18(23)14-15-19(20(24)26-2)22-21(25)27-16-17-11-8-7-9-12-17/h7-9,11-12,19H,3-6,10,13-16H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyDFMNYJXJCKYQOY-IBGZPJMESA-N
XLogP4.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate?
The IUPAC name of methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate (CID 71100496) is methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate.
What is the SMILES notation for methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate?
The canonical SMILES for methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate is CCCCCCCC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate?
The InChIKey is DFMNYJXJCKYQOY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31NO5/c1-3-4-5-6-10-13-18(23)14-15-19(20(24)26-2)22-21(25)27-16-17-11-8-7-9-12-17/h7-9,11-12,19H,3-6,10,13-16H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate?
methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate has a molecular weight of 377.48 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate is sourced from PubChem (CID 71100496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).