(2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H22N2O4S2 — CID 70495216

IUPAC(2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC(N)c1ccsc1)C(=O)O
InChIInChI=1S/C14H22N2O4S2/c1-14(2,3)20-13(19)16-11(12(17)18)8-22-7-10(15)9-4-5-21-6-9/h4-6,10-11H,7-8,15H2,1-3H3,(H,16,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyZXJCYUPBXPFUDL-DTIOYNMSSA-N
MW346.47 g/mol
LogP2.46
Rot. Bonds7

About (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 70495216) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID70495216
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name(2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC(N)c1ccsc1)C(=O)O
InChIInChI=1S/C14H22N2O4S2/c1-14(2,3)20-13(19)16-11(12(17)18)8-22-7-10(15)9-4-5-21-6-9/h4-6,10-11H,7-8,15H2,1-3H3,(H,16,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyZXJCYUPBXPFUDL-DTIOYNMSSA-N
XLogP2.46
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid
CID 7010227
alpha-(((1,1-Dimethylethoxy)carbonyl)amino)-3-thiopheneacetic acid
CID 2734582
2-(((Tert-butoxy)carbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CID 4427602
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid
CID 2761789
3-((tert-Butoxycarbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CID 2764536
Boc-(S)-3-Thienylglycine
CID 7023004
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate
CID 21573436
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate
CID 102215996
(R)-2-((tert-Butoxycarbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CID 2734485
(S)-2-((tert-butoxycarbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CID 7009103
(R)-2-((tert-Butoxycarbonyl)amino)-2-(thiophen-3-yl)acetic acid
CID 7023006
N-t-butoxycarbonyl-S-[2-nitro-1-(3-thienyl)ethyl]-L-cysteine
CID 13877864

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 70495216) is (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSCC(N)c1ccsc1)C(=O)O.
What is the InChIKey of (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZXJCYUPBXPFUDL-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-14(2,3)20-13(19)16-11(12(17)18)8-22-7-10(15)9-4-5-21-6-9/h4-6,10-11H,7-8,15H2,1-3H3,(H,16,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 346.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 70495216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).