(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid

C12H17NO4S — CID 129366888

IUPAC(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-6-9(10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeySWROOAJOYZTZBP-VIFPVBQESA-N
MW271.34 g/mol
LogP2.44
Rot. Bonds4

About (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid

(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid (PubChem CID 129366888) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
PubChem CID129366888
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-6-9(10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeySWROOAJOYZTZBP-VIFPVBQESA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
tert-butyl N-(3-amino-4-hydroxy-4-thiophen-3-ylbutyl)carbamate
CID 83927676
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
CID 166026445
tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate
CID 139490902
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-(2-methoxy-1-thiophen-3-ylethyl)carbamate
CID 135134684
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072
tert-butyl N-[4-(1-thiophen-3-ylethylamino)butan-2-yl]carbamate
CID 103901749
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid
CID 146289128

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
The IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid (CID 129366888) is (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
The canonical SMILES for (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid is CC(C)(C)OC(=O)NC[C@H](C(=O)O)c1ccsc1.
What is the InChIKey of (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
The InChIKey is SWROOAJOYZTZBP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-6-9(10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 129366888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).