(2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid

C17H26N2O6S — CID 71198862

IUPAC(2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(COC(C)(C)C)NS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H26N2O6S/c1-12(16(21)22)18-15(20)14(10-25-17(2,3)4)19-26(23,24)11-13-8-6-5-7-9-13/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,20)(H,21,22)/t12-,14?/m0/s1
InChIKeySMWKWKKEHBURFH-NBFOIZRFSA-N
MW386.47 g/mol
LogP0.88
Rot. Bonds9

About (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid

(2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid (PubChem CID 71198862) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
PubChem CID71198862
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name(2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(COC(C)(C)C)NS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H26N2O6S/c1-12(16(21)22)18-15(20)14(10-25-17(2,3)4)19-26(23,24)11-13-8-6-5-7-9-13/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,20)(H,21,22)/t12-,14?/m0/s1
InChIKeySMWKWKKEHBURFH-NBFOIZRFSA-N
XLogP0.88
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide
CID 24956173
(2R)-2-(benzylsulfonylamino)-3-phenylmethoxypropanoic acid
CID 11163898
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781
(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide
CID 122467823
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
N-benzhydryl-2-(benzylsulfonylamino)-4-phenylbutanamide
CID 10391222
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
CID 14630980
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid (CID 71198862) is (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid is C[C@H](NC(=O)C(COC(C)(C)C)NS(=O)(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The InChIKey is SMWKWKKEHBURFH-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H26N2O6S/c1-12(16(21)22)18-15(20)14(10-25-17(2,3)4)19-26(23,24)11-13-8-6-5-7-9-13/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,20)(H,21,22)/t12-,14?/m0/s1.
What are the key properties of (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
(2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid has a molecular weight of 386.47 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid is sourced from PubChem (CID 71198862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).