(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid

C12H22ClNO5S — CID 87782762

IUPAC(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCl)C(=O)O
InChIInChI=1S/C12H22ClNO5S/c1-3-5-9(6-4-2)20(18,19)8-10(12(16)17)14-11(15)7-13/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyLIFZIIHGPTZMSH-SNVBAGLBSA-N
MW327.83 g/mol
LogP1.18
Rot. Bonds10

About (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid

(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid (PubChem CID 87782762) has the molecular formula C12H22ClNO5S and a molecular weight of 327.83 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
PubChem CID87782762
Molecular FormulaC12H22ClNO5S
Molecular Weight327.83 g/mol
Exact Mass327.09
IUPAC Name(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCl)C(=O)O
InChIInChI=1S/C12H22ClNO5S/c1-3-5-9(6-4-2)20(18,19)8-10(12(16)17)14-11(15)7-13/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyLIFZIIHGPTZMSH-SNVBAGLBSA-N
XLogP1.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-chloroacetyl)amino]dodecanoic acid
CID 10541619
(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 69323834
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride
CID 69320690
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide
CID 142191618
(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 162333739
2-chloro-N-[(2R)-octan-2-yl]acetamide
CID 7131842
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
The IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid (CID 87782762) is (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
The InChIKey is LIFZIIHGPTZMSH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22ClNO5S/c1-3-5-9(6-4-2)20(18,19)8-10(12(16)17)14-11(15)7-13/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid?
(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid has a molecular weight of 327.83 g/mol, XLogP of 1.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid is sourced from PubChem (CID 87782762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).