(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid

C13H18N2O4S — CID 104983280

IUPAC(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)NC1CC1
InChIInChI=1S/C13H18N2O4S/c16-13(17)12(9-6-10-4-2-1-3-5-10)15-20(18,19)14-11-7-8-11/h1-5,11-12,14-15H,6-9H2,(H,16,17)/t12-/m0/s1
InChIKeyIPMXJCDNFFKSEL-LBPRGKRZSA-N
MW298.36 g/mol
LogP0.66
Rot. Bonds8

About (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid

(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid (PubChem CID 104983280) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid
PubChem CID104983280
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)NC1CC1
InChIInChI=1S/C13H18N2O4S/c16-13(17)12(9-6-10-4-2-1-3-5-10)15-20(18,19)14-11-7-8-11/h1-5,11-12,14-15H,6-9H2,(H,16,17)/t12-/m0/s1
InChIKeyIPMXJCDNFFKSEL-LBPRGKRZSA-N
XLogP0.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid
CID 104983267
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
2-(cyclopropylsulfamoylamino)-4-methoxybutanoic acid
CID 114533415
2-[3-(cyclopropylamino)propanoylamino]-4-phenylbutanoic acid
CID 114917573
(2R)-2-(cyclopropylsulfamoylamino)-2-phenylethanol
CID 104919310
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
3-(cyclopropylsulfamoylamino)-2-phenylpropanoic acid
CID 114805986
4-phenyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690972
(2R)-2-(2-chlorophenyl)-2-(cyclopropylsulfamoylamino)acetic acid
CID 107314914
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid (CID 104983280) is (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid is O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)NC1CC1.
What is the InChIKey of (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid?
The InChIKey is IPMXJCDNFFKSEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)12(9-6-10-4-2-1-3-5-10)15-20(18,19)14-11-7-8-11/h1-5,11-12,14-15H,6-9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid?
(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 104983280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).