(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid

C13H19NO4S — CID 95476060

IUPAC(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)[C@@H](N)Cc1ccsc1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)10(11(15)16)9(14)6-8-4-5-19-7-8/h4-5,7,9-10H,6,14H2,1-3H3,(H,15,16)/t9-,10-/m0/s1
InChIKeySJCBOSYOVYKDCY-UWVGGRQHSA-N
MW285.36 g/mol
LogP1.66
Rot. Bonds5

About (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid

(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid (PubChem CID 95476060) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
PubChem CID95476060
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)[C@@H](N)Cc1ccsc1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)10(11(15)16)9(14)6-8-4-5-19-7-8/h4-5,7,9-10H,6,14H2,1-3H3,(H,15,16)/t9-,10-/m0/s1
InChIKeySJCBOSYOVYKDCY-UWVGGRQHSA-N
XLogP1.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 7009122
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
3-methyl-1-thiophen-3-ylbutan-2-amine
CID 61079756
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid?
The IUPAC name of (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid (CID 95476060) is (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid.
What is the SMILES notation for (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid?
The canonical SMILES for (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid is CC(C)(C)OC(=O)[C@H](C(=O)O)[C@@H](N)Cc1ccsc1.
What is the InChIKey of (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid?
The InChIKey is SJCBOSYOVYKDCY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)10(11(15)16)9(14)6-8-4-5-19-7-8/h4-5,7,9-10H,6,14H2,1-3H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid?
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 95476060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).