methyl (2S)-2-(7-oxododecanoylamino)propanoate

C16H29NO4 — CID 54049046

IUPACmethyl (2S)-2-(7-oxododecanoylamino)propanoate
SMILESCCCCCC(=O)CCCCCC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C16H29NO4/c1-4-5-7-10-14(18)11-8-6-9-12-15(19)17-13(2)16(20)21-3/h13H,4-12H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyLRPBQBLPNOYXHY-ZDUSSCGKSA-N
MW299.41 g/mol
LogP2.76
Rot. Bonds12

About methyl (2S)-2-(7-oxododecanoylamino)propanoate

methyl (2S)-2-(7-oxododecanoylamino)propanoate (PubChem CID 54049046) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl (2S)-2-(7-oxododecanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(7-oxododecanoylamino)propanoate
PubChem CID54049046
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namemethyl (2S)-2-(7-oxododecanoylamino)propanoate
SMILESCCCCCC(=O)CCCCCC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C16H29NO4/c1-4-5-7-10-14(18)11-8-6-9-12-15(19)17-13(2)16(20)21-3/h13H,4-12H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyLRPBQBLPNOYXHY-ZDUSSCGKSA-N
XLogP2.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(7-oxododecanoylamino)propanoate 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

methyl 2-(pentanoylamino)propanoate
CID 541659
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
ethyl (2S)-2-(3-oxododecanoylamino)propanoate
CID 50991278
N-(1-amino-1-sulfanylidenepropan-2-yl)dodecanamide
CID 65449719
N-(1-amino-1-sulfanylidenepropan-2-yl)heptanamide
CID 114752749
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
hexyl 2-(pentanoylamino)propanoate
CID 6420522
sodium (2S)-2-(heptadecanoylamino)propanoate
CID 141395192
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(7-oxododecanoylamino)propanoate?
The IUPAC name of methyl (2S)-2-(7-oxododecanoylamino)propanoate (CID 54049046) is methyl (2S)-2-(7-oxododecanoylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(7-oxododecanoylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(7-oxododecanoylamino)propanoate is CCCCCC(=O)CCCCCC(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(7-oxododecanoylamino)propanoate?
The InChIKey is LRPBQBLPNOYXHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-5-7-10-14(18)11-8-6-9-12-15(19)17-13(2)16(20)21-3/h13H,4-12H2,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(7-oxododecanoylamino)propanoate?
methyl (2S)-2-(7-oxododecanoylamino)propanoate has a molecular weight of 299.41 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(7-oxododecanoylamino)propanoate is sourced from PubChem (CID 54049046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).