(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid

C16H23NO4S — CID 170899853

IUPAC(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
SMILESCSc1cccc(C[C@H](CNC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17-10-12(14(18)19)8-11-6-5-7-13(9-11)22-4/h5-7,9,12H,8,10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyJFWZSXOBRJOEPA-GFCCVEGCSA-N
MW325.43 g/mol
LogP3.18
Rot. Bonds6

About (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid

(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid (PubChem CID 170899853) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
PubChem CID170899853
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
SMILESCSc1cccc(C[C@H](CNC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17-10-12(14(18)19)8-11-6-5-7-13(9-11)22-4/h5-7,9,12H,8,10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyJFWZSXOBRJOEPA-GFCCVEGCSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
(2R)-2-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15384254
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 53487185
tert-butyl N-[2-(aminomethyl)-3-(3-fluorophenyl)propyl]carbamate
CID 84730610
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid (CID 170899853) is (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid is CSc1cccc(C[C@H](CNC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?
The InChIKey is JFWZSXOBRJOEPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17-10-12(14(18)19)8-11-6-5-7-13(9-11)22-4/h5-7,9,12H,8,10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 170899853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).