(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid

C20H29NO6S — CID 141159334

IUPAC(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@](CS)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO6S/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)20(13-28,15(22)23)12-14-10-8-7-9-11-14/h7-11,28H,12-13H2,1-6H3,(H,22,23)/t20-/m1/s1
InChIKeyWFLAYLAUTZGSMX-HXUWFJFHSA-N
MW411.52 g/mol
LogP4.15
Rot. Bonds5

About (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid

(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 141159334) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID141159334
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@](CS)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO6S/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)20(13-28,15(22)23)12-14-10-8-7-9-11-14/h7-11,28H,12-13H2,1-6H3,(H,22,23)/t20-/m1/s1
InChIKeyWFLAYLAUTZGSMX-HXUWFJFHSA-N
XLogP4.15
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
methyl 2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 77265757
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
(2S)-3-(4-benzoylphenyl)-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 90761368
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid (CID 141159334) is (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@](CS)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is WFLAYLAUTZGSMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)20(13-28,15(22)23)12-14-10-8-7-9-11-14/h7-11,28H,12-13H2,1-6H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 411.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 141159334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).