(2S)-2-(nonylamino)-3-sulfanylpropanoic acid

C12H25NO2S — CID 135373067

IUPAC(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
SMILESCCCCCCCCCN[C@H](CS)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-13-11(10-16)12(14)15/h11,13,16H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyXHLMNMXWUDZNFP-LLVKDONJSA-N
MW247.40 g/mol
LogP2.71
Rot. Bonds11

About (2S)-2-(nonylamino)-3-sulfanylpropanoic acid

(2S)-2-(nonylamino)-3-sulfanylpropanoic acid (PubChem CID 135373067) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is (2S)-2-(nonylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
PubChem CID135373067
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
SMILESCCCCCCCCCN[C@H](CS)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-13-11(10-16)12(14)15/h11,13,16H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyXHLMNMXWUDZNFP-LLVKDONJSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433
2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
CID 87470743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(nonylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(nonylamino)-3-sulfanylpropanoic acid (CID 135373067) is (2S)-2-(nonylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(nonylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(nonylamino)-3-sulfanylpropanoic acid is CCCCCCCCCN[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-(nonylamino)-3-sulfanylpropanoic acid?
The InChIKey is XHLMNMXWUDZNFP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-13-11(10-16)12(14)15/h11,13,16H,2-10H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2S)-2-(nonylamino)-3-sulfanylpropanoic acid?
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(nonylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 135373067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).