(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid

C21H25NO4S — CID 87312522

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1-c1ccccc1)[C@H](CS)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-21(2,3)26-20(25)22(18(14-27)19(23)24)13-16-11-7-8-12-17(16)15-9-5-4-6-10-15/h4-12,18,27H,13-14H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyZOPOTOVGNHODPA-GOSISDBHSA-N
MW387.50 g/mol
LogP4.47
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid (PubChem CID 87312522) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
PubChem CID87312522
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1-c1ccccc1)[C@H](CS)C(=O)O
InChIInChI=1S/C21H25NO4S/c1-21(2,3)26-20(25)22(18(14-27)19(23)24)13-16-11-7-8-12-17(16)15-9-5-4-6-10-15/h4-12,18,27H,13-14H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyZOPOTOVGNHODPA-GOSISDBHSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
CID 87596753
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid
CID 132970980
tert-butyl N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 162020416
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
(2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 123732204
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid (CID 87312522) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid is CC(C)(C)OC(=O)N(Cc1ccccc1-c1ccccc1)[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is ZOPOTOVGNHODPA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-21(2,3)26-20(25)22(18(14-27)19(23)24)13-16-11-7-8-12-17(16)15-9-5-4-6-10-15/h4-12,18,27H,13-14H2,1-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 387.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87312522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).