(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid

C16H23NO6S — CID 67719492

IUPAC(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@](C)(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H23NO6S/c1-15(2,3)23-14(20)17-12(13(18)19)16(4,24(5,21)22)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,20)(H,18,19)/t12-,16+/m0/s1
InChIKeyZSBGDACJKWEIGO-BLLLJJGKSA-N
MW357.43 g/mol
LogP1.92
Rot. Bonds5

About (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid

(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid (PubChem CID 67719492) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid
PubChem CID67719492
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@](C)(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H23NO6S/c1-15(2,3)23-14(20)17-12(13(18)19)16(4,24(5,21)22)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,20)(H,18,19)/t12-,16+/m0/s1
InChIKeyZSBGDACJKWEIGO-BLLLJJGKSA-N
XLogP1.92
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167741154
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid
CID 20607143
2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid
CID 18659466
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273
methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate
CID 131717668

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid (CID 67719492) is (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@](C)(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid?
The InChIKey is ZSBGDACJKWEIGO-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-15(2,3)23-14(20)17-12(13(18)19)16(4,24(5,21)22)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,20)(H,18,19)/t12-,16+/m0/s1.
What are the key properties of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid?
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid has a molecular weight of 357.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid is sourced from PubChem (CID 67719492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).