2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid

C12H17NO5 — CID 68824494

IUPAC2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
SMILESCCCCOC(=O)NC(Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H17NO5/c1-2-3-5-18-12(16)13-10(11(14)15)7-9-4-6-17-8-9/h4,6,8,10H,2-3,5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyRJLOTPBTGPBRRV-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.80
Rot. Bonds7

About 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid

2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid (PubChem CID 68824494) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
PubChem CID68824494
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
SMILESCCCCOC(=O)NC(Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H17NO5/c1-2-3-5-18-12(16)13-10(11(14)15)7-9-4-6-17-8-9/h4,6,8,10H,2-3,5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyRJLOTPBTGPBRRV-UHFFFAOYSA-N
XLogP1.80
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.80
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

(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-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
CID 67418282
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 161451328
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
2-(butoxycarbonylamino)octanoic acid
CID 87548518
2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
CID 67601214

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid (CID 68824494) is 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid is CCCCOC(=O)NC(Cc1ccoc1)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid?
The InChIKey is RJLOTPBTGPBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-3-5-18-12(16)13-10(11(14)15)7-9-4-6-17-8-9/h4,6,8,10H,2-3,5,7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid?
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid is sourced from PubChem (CID 68824494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).