dodecyl (2S)-2-(methoxycarbonylamino)propanoate

C17H33NO4 — CID 20836777

IUPACdodecyl (2S)-2-(methoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OC
InChIInChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-22-16(19)15(2)18-17(20)21-3/h15H,4-14H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyGWWZNONFPHYHQF-HNNXBMFYSA-N
MW315.45 g/mol
LogP4.20
Rot. Bonds13

About dodecyl (2S)-2-(methoxycarbonylamino)propanoate

dodecyl (2S)-2-(methoxycarbonylamino)propanoate (PubChem CID 20836777) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is dodecyl (2S)-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namedodecyl (2S)-2-(methoxycarbonylamino)propanoate
PubChem CID20836777
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Namedodecyl (2S)-2-(methoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OC
InChIInChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-22-16(19)15(2)18-17(20)21-3/h15H,4-14H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyGWWZNONFPHYHQF-HNNXBMFYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
hexyl 2-(pentanoylamino)propanoate
CID 6420522
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168

Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-2-(methoxycarbonylamino)propanoate?
The IUPAC name of dodecyl (2S)-2-(methoxycarbonylamino)propanoate (CID 20836777) is dodecyl (2S)-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for dodecyl (2S)-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for dodecyl (2S)-2-(methoxycarbonylamino)propanoate is CCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OC.
What is the InChIKey of dodecyl (2S)-2-(methoxycarbonylamino)propanoate?
The InChIKey is GWWZNONFPHYHQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-22-16(19)15(2)18-17(20)21-3/h15H,4-14H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of dodecyl (2S)-2-(methoxycarbonylamino)propanoate?
dodecyl (2S)-2-(methoxycarbonylamino)propanoate has a molecular weight of 315.45 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 20836777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).