2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid

C11H23NO3S — CID 174695336

IUPAC2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid
SMILESCCCCCON(CCC)C(CS)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-3-5-6-8-15-12(7-4-2)10(9-16)11(13)14/h10,16H,3-9H2,1-2H3,(H,13,14)
InChIKeyVIPAVNQBVYNISS-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.20
Rot. Bonds10

About 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid

2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid (PubChem CID 174695336) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid
PubChem CID174695336
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid
SMILESCCCCCON(CCC)C(CS)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-3-5-6-8-15-12(7-4-2)10(9-16)11(13)14/h10,16H,3-9H2,1-2H3,(H,13,14)
InChIKeyVIPAVNQBVYNISS-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
2-(N-butylanilino)-3-sulfanylpropanoic acid
CID 57203359
2-amino-3-sulfanylpropanoic acid;hexane
CID 175251552
pentyl N-methyl-N-propylcarbamate
CID 58662040
(2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid
CID 141108776
(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
2-[acetyl(propyl)amino]octanoic acid
CID 63702958
2-(didecylamino)pentanoic acid
CID 101314079
tert-butyl(pentoxy)carbamic acid
CID 87302334
2-(dihexylamino)-3-hydroxypropanoic acid
CID 175360727
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
acetic acid;pentylmercury
CID 88743685

Frequently Asked Questions

What is the IUPAC name of 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid (CID 174695336) is 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid is CCCCCON(CCC)C(CS)C(=O)O.
What is the InChIKey of 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is VIPAVNQBVYNISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-3-5-6-8-15-12(7-4-2)10(9-16)11(13)14/h10,16H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid?
2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 249.38 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 174695336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).