[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C16H21ClN2O6S — CID 7169393

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@H](OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O)C(=O)NC1CC1
InChIInChI=1S/C16H21ClN2O6S/c1-9(20)14(16(22)25-10(2)15(21)18-12-5-6-12)19-26(23,24)13-7-3-11(17)4-8-13/h3-4,7-10,12,14,19-20H,5-6H2,1-2H3,(H,18,21)/t9-,10+,14+/m1/s1
InChIKeyPAMNYQHNZRDQIK-BFVZDQMLSA-N
MW404.87 g/mol
LogP0.58
Rot. Bonds8

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 7169393) has the molecular formula C16H21ClN2O6S and a molecular weight of 404.87 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID7169393
Molecular FormulaC16H21ClN2O6S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@H](OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O)C(=O)NC1CC1
InChIInChI=1S/C16H21ClN2O6S/c1-9(20)14(16(22)25-10(2)15(21)18-12-5-6-12)19-26(23,24)13-7-3-11(17)4-8-13/h3-4,7-10,12,14,19-20H,5-6H2,1-2H3,(H,18,21)/t9-,10+,14+/m1/s1
InChIKeyPAMNYQHNZRDQIK-BFVZDQMLSA-N
XLogP0.58
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate with MolForge

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738907
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-cycloheptylpropanamide
CID 51122843
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841956
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862559
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40940688
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 25464286
2-[4-[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 24619862
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 55458128

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 7169393) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is C[C@H](OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is PAMNYQHNZRDQIK-BFVZDQMLSA-N. The full InChI is InChI=1S/C16H21ClN2O6S/c1-9(20)14(16(22)25-10(2)15(21)18-12-5-6-12)19-26(23,24)13-7-3-11(17)4-8-13/h3-4,7-10,12,14,19-20H,5-6H2,1-2H3,(H,18,21)/t9-,10+,14+/m1/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 404.87 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 7169393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).