(3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid

C12H17NO4S — CID 143634398

IUPAC(3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid
SMILESCCCCSC(=O)N[C@H](CC(=O)O)c1ccco1
InChIInChI=1S/C12H17NO4S/c1-2-3-7-18-12(16)13-9(8-11(14)15)10-5-4-6-17-10/h4-6,9H,2-3,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyKTADFVOLGLKPPO-SECBINFHSA-N
MW271.34 g/mol
LogP3.04
Rot. Bonds7

About (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid

(3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid (PubChem CID 143634398) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid
PubChem CID143634398
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid
SMILESCCCCSC(=O)N[C@H](CC(=O)O)c1ccco1
InChIInChI=1S/C12H17NO4S/c1-2-3-7-18-12(16)13-9(8-11(14)15)10-5-4-6-17-10/h4-6,9H,2-3,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyKTADFVOLGLKPPO-SECBINFHSA-N
XLogP3.04
TPSA79.54 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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(2,2-diphenylacetyl)amino]-3-(furan-2-yl)propanoic acid
CID 2235057
methyl (3R)-3-(tert-butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoate
CID 143642825
(3S)-3-(furan-2-yl)-3-[(1-methyl-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 97202279
(3R)-3-[[2-(ethylamino)pyrimidine-5-carbonyl]amino]-3-(furan-2-yl)propanoic acid
CID 97195064
2-[1-(furan-2-yl)ethylsulfanyl]acetic acid
CID 14625064
(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498
3-(furan-2-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoic acid
CID 59752804
1-butyl-3-[1-(furan-2-yl)ethyl]urea
CID 47113388
(3R)-3-amino-3-(furan-2-yl)propanoic acid;hydrochloride
CID 155903198
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]acetic acid
CID 83380917

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid?
The IUPAC name of (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid (CID 143634398) is (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid.
What is the SMILES notation for (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid?
The canonical SMILES for (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid is CCCCSC(=O)N[C@H](CC(=O)O)c1ccco1.
What is the InChIKey of (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid?
The InChIKey is KTADFVOLGLKPPO-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-2-3-7-18-12(16)13-9(8-11(14)15)10-5-4-6-17-10/h4-6,9H,2-3,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid?
(3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(butylsulfanylcarbonylamino)-3-(furan-2-yl)propanoic acid is sourced from PubChem (CID 143634398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).