2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid

C9H20N2O2S — CID 175305283

IUPAC2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid
SMILESCCCCCN(C)C(N)(CS)C(=O)O
InChIInChI=1S/C9H20N2O2S/c1-3-4-5-6-11(2)9(10,7-14)8(12)13/h14H,3-7,10H2,1-2H3,(H,12,13)
InChIKeyYQWDOLCVMINTPM-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.78
Rot. Bonds7

About 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid

2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid (PubChem CID 175305283) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid
PubChem CID175305283
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid
SMILESCCCCCN(C)C(N)(CS)C(=O)O
InChIInChI=1S/C9H20N2O2S/c1-3-4-5-6-11(2)9(10,7-14)8(12)13/h14H,3-7,10H2,1-2H3,(H,12,13)
InChIKeyYQWDOLCVMINTPM-UHFFFAOYSA-N
XLogP0.78
TPSA66.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(dimethylamino)pentanoic acid
CID 87316301
2-amino-2-(dimethylamino)butanoic acid
CID 88610523
2-amino-2-ethyl-5-[methyl(pentyl)amino]pentanoic acid
CID 106805783
2,4-dimethyl-2-[methyl(pentyl)amino]pentanoic acid
CID 114990864
2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid
CID 18916023
2-amino-2-[ethyl(2-hydroxyethyl)amino]heptanoic acid
CID 174821271
(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
2-amino-N,2-dimethyl-N-pentylpentanamide
CID 60848756
2-[butyl(methyl)amino]-2-methylbutanoic acid
CID 114988987
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
(2R)-2-amino-2-[amino(ethyl)amino]tetradecanoic acid;hydrochloride
CID 87200728
2-amino-2-[amino(ethyl)amino]tetradecanoic acid;hydrochloride
CID 87233071

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid (CID 175305283) is 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid is CCCCCN(C)C(N)(CS)C(=O)O.
What is the InChIKey of 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is YQWDOLCVMINTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-3-4-5-6-11(2)9(10,7-14)8(12)13/h14H,3-7,10H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid?
2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 220.34 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175305283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).