heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C17H24ClNO3 — CID 20836974

IUPACheptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H24ClNO3/c1-3-4-5-6-9-12-22-17(21)13(2)19-16(20)14-10-7-8-11-15(14)18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyCYUVDTMTBCCBQE-ZDUSSCGKSA-N
MW325.84 g/mol
LogP3.97
Rot. Bonds9

About heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate

heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 20836974) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameheptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID20836974
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nameheptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H24ClNO3/c1-3-4-5-6-9-12-22-17(21)13(2)19-16(20)14-10-7-8-11-15(14)18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyCYUVDTMTBCCBQE-ZDUSSCGKSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425550
4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 91716474
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
2-(4-chlorophenoxy)ethyl (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575810
2-(4-chlorophenoxy)ethyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575812
decyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716594
octyl 2-(propan-2-ylcarbamoyl)benzoate
CID 6423557
pentyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716440
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 20836974) is heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate is CCCCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1Cl.
What is the InChIKey of heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is CYUVDTMTBCCBQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-3-4-5-6-9-12-22-17(21)13(2)19-16(20)14-10-7-8-11-15(14)18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 325.84 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 20836974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).