(2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid

C16H24N2O4S2 — CID 146563209

IUPAC(2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid
SMILESCN(C(=O)OCc1ccc(N)cc1)[C@H](CSSC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4S2/c1-16(2,3)24-23-10-13(14(19)20)18(4)15(21)22-9-11-5-7-12(17)8-6-11/h5-8,13H,9-10,17H2,1-4H3,(H,19,20)/t13-/m1/s1
InChIKeyCQRCWYXTVHIFPE-CYBMUJFWSA-N
MW372.51 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid

(2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid (PubChem CID 146563209) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid
PubChem CID146563209
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC Name(2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid
SMILESCN(C(=O)OCc1ccc(N)cc1)[C@H](CSSC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4S2/c1-16(2,3)24-23-10-13(14(19)20)18(4)15(21)22-9-11-5-7-12(17)8-6-11/h5-8,13H,9-10,17H2,1-4H3,(H,19,20)/t13-/m1/s1
InChIKeyCQRCWYXTVHIFPE-CYBMUJFWSA-N
XLogP3.47
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
CID 137375727
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
(4-aminophenyl)methyl N-methyl-N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 144988687
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid (CID 146563209) is (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid is CN(C(=O)OCc1ccc(N)cc1)[C@H](CSSC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid?
The InChIKey is CQRCWYXTVHIFPE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c1-16(2,3)24-23-10-13(14(19)20)18(4)15(21)22-9-11-5-7-12(17)8-6-11/h5-8,13H,9-10,17H2,1-4H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid?
(2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid has a molecular weight of 372.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoic acid is sourced from PubChem (CID 146563209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).