(2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid

C22H27NO5S — CID 122512697

IUPAC(2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid
SMILESCOC(c1ccccc1)[C@H](C(=O)O)N(SCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO5S/c1-22(2,3)28-21(26)23(29-15-16-11-7-5-8-12-16)18(20(24)25)19(27-4)17-13-9-6-10-14-17/h5-14,18-19H,15H2,1-4H3,(H,24,25)/t18-,19?/m1/s1
InChIKeyKAYBGRGFXBSJAP-MRTLOADZSA-N
MW417.53 g/mol
LogP4.91
Rot. Bonds8

About (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid

(2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid (PubChem CID 122512697) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid
PubChem CID122512697
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid
SMILESCOC(c1ccccc1)[C@H](C(=O)O)N(SCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO5S/c1-22(2,3)28-21(26)23(29-15-16-11-7-5-8-12-16)18(20(24)25)19(27-4)17-13-9-6-10-14-17/h5-14,18-19H,15H2,1-4H3,(H,24,25)/t18-,19?/m1/s1
InChIKeyKAYBGRGFXBSJAP-MRTLOADZSA-N
XLogP4.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
(2R)-3-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid
CID 174463227
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid (CID 122512697) is (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid is COC(c1ccccc1)[C@H](C(=O)O)N(SCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid?
The InChIKey is KAYBGRGFXBSJAP-MRTLOADZSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-22(2,3)28-21(26)23(29-15-16-11-7-5-8-12-16)18(20(24)25)19(27-4)17-13-9-6-10-14-17/h5-14,18-19H,15H2,1-4H3,(H,24,25)/t18-,19?/m1/s1.
What are the key properties of (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid?
(2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid has a molecular weight of 417.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid is sourced from PubChem (CID 122512697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).