1-chloropentyl (2S)-2-(dodecanoylamino)propanoate

C20H38ClNO3 — CID 175008966

IUPAC1-chloropentyl (2S)-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OC(Cl)CCCC
InChIInChI=1S/C20H38ClNO3/c1-4-6-8-9-10-11-12-13-14-16-19(23)22-17(3)20(24)25-18(21)15-7-5-2/h17-18H,4-16H2,1-3H3,(H,22,23)/t17-,18?/m0/s1
InChIKeyOKSXFOBUOXGRAY-ZENAZSQFSA-N
MW375.98 g/mol
LogP5.71
Rot. Bonds16

About 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate

1-chloropentyl (2S)-2-(dodecanoylamino)propanoate (PubChem CID 175008966) has the molecular formula C20H38ClNO3 and a molecular weight of 375.98 g/mol. Its IUPAC name is 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate.

Molecular Properties

Compound Name1-chloropentyl (2S)-2-(dodecanoylamino)propanoate
PubChem CID175008966
Molecular FormulaC20H38ClNO3
Molecular Weight375.98 g/mol
Exact Mass375.25
IUPAC Name1-chloropentyl (2S)-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OC(Cl)CCCC
InChIInChI=1S/C20H38ClNO3/c1-4-6-8-9-10-11-12-13-14-16-19(23)22-17(3)20(24)25-18(21)15-7-5-2/h17-18H,4-16H2,1-3H3,(H,22,23)/t17-,18?/m0/s1
InChIKeyOKSXFOBUOXGRAY-ZENAZSQFSA-N
XLogP5.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.98
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
2-(dodecanoylamino)propanoyl chloride
CID 146268547
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
hexyl 2-(pentanoylamino)propanoate
CID 6420522
sodium (2S)-2-(heptadecanoylamino)propanoate
CID 141395192
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
bis(1-chloropentyl) dodecanedioate
CID 174646222
methyl 2-(pentanoylamino)propanoate
CID 541659
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
CID 175557288

Frequently Asked Questions

What is the IUPAC name of 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate?
The IUPAC name of 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate (CID 175008966) is 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate.
What is the SMILES notation for 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate?
The canonical SMILES for 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OC(Cl)CCCC.
What is the InChIKey of 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate?
The InChIKey is OKSXFOBUOXGRAY-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H38ClNO3/c1-4-6-8-9-10-11-12-13-14-16-19(23)22-17(3)20(24)25-18(21)15-7-5-2/h17-18H,4-16H2,1-3H3,(H,22,23)/t17-,18?/m0/s1.
What are the key properties of 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate?
1-chloropentyl (2S)-2-(dodecanoylamino)propanoate has a molecular weight of 375.98 g/mol, XLogP of 5.71, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentyl (2S)-2-(dodecanoylamino)propanoate is sourced from PubChem (CID 175008966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).