(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid

C13H19NO4S — CID 102516088

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)c1cccs1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(6-7-11(15)16)10-5-4-8-19-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyABQDSBSPAHOLTB-VIFPVBQESA-N
MW285.36 g/mol
LogP3.18
Rot. Bonds5

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid (PubChem CID 102516088) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
PubChem CID102516088
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)c1cccs1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(6-7-11(15)16)10-5-4-8-19-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyABQDSBSPAHOLTB-VIFPVBQESA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[3-(1-thiophen-2-ylbutylamino)cyclobutyl]carbamate
CID 103759595
tert-butyl N-[2-(1-thiophen-2-ylpropylamino)pentyl]carbamate
CID 107253496
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid (CID 102516088) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)c1cccs1.
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid?
The InChIKey is ABQDSBSPAHOLTB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(6-7-11(15)16)10-5-4-8-19-10/h4-5,8-9H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid has a molecular weight of 285.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 102516088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).