(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

C19H28N2O5S — CID 141077071

IUPAC(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-18(2,3)26-17(25)21-19(4,5)16(24)20-14(15(22)23)12-27-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,20,24)(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyHHEJUCBGQDMKLZ-AWEZNQCLSA-N
MW396.51 g/mol
LogP2.79
Rot. Bonds8

About (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 141077071) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
PubChem CID141077071
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-18(2,3)26-17(25)21-19(4,5)16(24)20-14(15(22)23)12-27-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,20,24)(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyHHEJUCBGQDMKLZ-AWEZNQCLSA-N
XLogP2.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic 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

(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylpentanoic acid
CID 71060534
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid
CID 71076042
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-iodoprop-2-ynyl (2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22848092

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (CID 141077071) is (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The InChIKey is HHEJUCBGQDMKLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-18(2,3)26-17(25)21-19(4,5)16(24)20-14(15(22)23)12-27-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,20,24)(H,21,25)(H,22,23)/t14-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 141077071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).