(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid

C13H20N2O4S — CID 104983267

IUPAC(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid
SMILESCC(C)NS(=O)(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10(2)14-20(18,19)15-12(13(16)17)9-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyROEMRWNZQIPGOM-LBPRGKRZSA-N
MW300.38 g/mol
LogP0.90
Rot. Bonds8

About (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid

(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid (PubChem CID 104983267) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid
PubChem CID104983267
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid
SMILESCC(C)NS(=O)(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10(2)14-20(18,19)15-12(13(16)17)9-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyROEMRWNZQIPGOM-LBPRGKRZSA-N
XLogP0.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2S)-2-(cyclopropylsulfamoylamino)-4-phenylbutanoic acid
CID 104983280
2-methyl-4-phenylbutanoic acid
CID 66896591
(2R)-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 107260702
(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
3-methoxy-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 114806743
4-phenyl-2-(propan-2-ylamino)butanamide
CID 62881281
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid?
The IUPAC name of (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid (CID 104983267) is (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid is CC(C)NS(=O)(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid?
The InChIKey is ROEMRWNZQIPGOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(2)14-20(18,19)15-12(13(16)17)9-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid?
(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid is sourced from PubChem (CID 104983267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).