(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid

C21H25NO4S — CID 132551082

IUPAC(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@](Cc1ccccc1)(Sc1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-20(2,3)26-19(25)22-15-21(18(23)24,14-16-10-6-4-7-11-16)27-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,25)(H,23,24)/t21-/m0/s1
InChIKeyKZGALKJOOVJWDF-NRFANRHFSA-N
MW387.50 g/mol
LogP4.37
Rot. Bonds7

About (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid

(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid (PubChem CID 132551082) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
PubChem CID132551082
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@](Cc1ccccc1)(Sc1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-20(2,3)26-19(25)22-15-21(18(23)24,14-16-10-6-4-7-11-16)27-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,25)(H,23,24)/t21-/m0/s1
InChIKeyKZGALKJOOVJWDF-NRFANRHFSA-N
XLogP4.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate
CID 44519711
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[3-(2,2-dimethylpropylamino)-2,2-diphenylpropyl]carbamate
CID 67266052
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
tert-butyl N-[(Z)-2-phenylsulfanylbut-2-enyl]carbamate
CID 10660338
tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
CID 165493506
(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid
CID 154721056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid (CID 132551082) is (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid is CC(C)(C)OC(=O)NC[C@](Cc1ccccc1)(Sc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid?
The InChIKey is KZGALKJOOVJWDF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-20(2,3)26-19(25)22-15-21(18(23)24,14-16-10-6-4-7-11-16)27-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,25)(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid?
(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid has a molecular weight of 387.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 132551082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).