2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid

C12H17NO4S — CID 67418282

IUPAC2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCCCOC(=O)NC(Cc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-2-3-6-17-12(16)13-10(11(14)15)8-9-5-4-7-18-9/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyYUJWHCZMJHINJG-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.27
Rot. Bonds7

About 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid

2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 67418282) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID67418282
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCCCOC(=O)NC(Cc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-2-3-6-17-12(16)13-10(11(14)15)8-9-5-4-7-18-9/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyYUJWHCZMJHINJG-UHFFFAOYSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
CID 67871332
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
decyl 2-thiophen-2-ylacetate
CID 566129
2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
CID 67601214

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid (CID 67418282) is 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid is CCCCOC(=O)NC(Cc1cccs1)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is YUJWHCZMJHINJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-2-3-6-17-12(16)13-10(11(14)15)8-9-5-4-7-18-9/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid?
2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 67418282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).