2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid

C8H17NO3S — CID 14676649

IUPAC2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
SMILESNC(CSCCCCCO)C(=O)O
InChIInChI=1S/C8H17NO3S/c9-7(8(11)12)6-13-5-3-1-2-4-10/h7,10H,1-6,9H2,(H,11,12)
InChIKeyMXJDKUSWCMGTHU-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.29
Rot. Bonds8

About 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid

2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid (PubChem CID 14676649) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
PubChem CID14676649
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
SMILESNC(CSCCCCCO)C(=O)O
InChIInChI=1S/C8H17NO3S/c9-7(8(11)12)6-13-5-3-1-2-4-10/h7,10H,1-6,9H2,(H,11,12)
InChIKeyMXJDKUSWCMGTHU-UHFFFAOYSA-N
XLogP0.29
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
4-(2-aminopropylsulfanyl)butan-1-ol
CID 66217716
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride
CID 91826515
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid (CID 14676649) is 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid is NC(CSCCCCCO)C(=O)O.
What is the InChIKey of 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid?
The InChIKey is MXJDKUSWCMGTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c9-7(8(11)12)6-13-5-3-1-2-4-10/h7,10H,1-6,9H2,(H,11,12).
What are the key properties of 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid?
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid is sourced from PubChem (CID 14676649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).