2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide

C16H23ClN2O2 — CID 134870183

IUPAC2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
SMILESCCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C16H23ClN2O2/c1-2-3-9-14(15(20)11-17)19-16(21)13(18)10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11,18H2,1H3,(H,19,21)
InChIKeyLPDUABJJYPMXLY-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.04
Rot. Bonds9

About 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide

2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide (PubChem CID 134870183) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
PubChem CID134870183
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
SMILESCCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C16H23ClN2O2/c1-2-3-9-14(15(20)11-17)19-16(21)13(18)10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11,18H2,1H3,(H,19,21)
InChIKeyLPDUABJJYPMXLY-UHFFFAOYSA-N
XLogP2.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
2-amino-N-[1-[[1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 154825010
2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-amino-N-[(3S)-1-ethoxy-2-oxo-5-phenylpentan-3-yl]-3-phenylpropanamide
CID 131722875
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
CID 21125762
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,7-dimethyl-6-oxo-5-pentyltetradecanamide
CID 174993412
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-amino-N-[1-oxo-1-(propylamino)propan-2-yl]-3-phenylpropanamide
CID 61180741

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide?
The IUPAC name of 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide (CID 134870183) is 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide is CCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)CCl.
What is the InChIKey of 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide?
The InChIKey is LPDUABJJYPMXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-2-3-9-14(15(20)11-17)19-16(21)13(18)10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11,18H2,1H3,(H,19,21).
What are the key properties of 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide?
2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide has a molecular weight of 310.82 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 134870183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).