2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid

C12H24N2O3S — CID 114234540

IUPAC2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
SMILESCCN(CC)C(=O)CSCCCC(C)(N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-14(5-2)10(15)9-18-8-6-7-12(3,13)11(16)17/h4-9,13H2,1-3H3,(H,16,17)
InChIKeyJVAVEOHOBSPVDA-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.17
Rot. Bonds9

About 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid

2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid (PubChem CID 114234540) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
PubChem CID114234540
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
SMILESCCN(CC)C(=O)CSCCCC(C)(N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-14(5-2)10(15)9-18-8-6-7-12(3,13)11(16)17/h4-9,13H2,1-3H3,(H,16,17)
InChIKeyJVAVEOHOBSPVDA-UHFFFAOYSA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-N,N-diethylacetamide
CID 12528633
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate
CID 114234529
2,6-diamino-2-methylhexanoic acid
CID 3017540
2-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223331
2,8-diamino-2-methyloctanoic acid
CID 87814639
2-[3-[2-(dipropylamino)-2-oxoethyl]sulfanylpropylsulfanyl]-N,N-dipropylacetamide
CID 71326230
2-amino-6-hydroxy-2-methylhexanoic acid
CID 22000473
N,N-diethyl-2-[3-(2-methoxyethylamino)propylsulfanyl]acetamide
CID 114235060
3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide
CID 60734352
CID 173125900
CID 173125900
(E,2R)-2-amino-2-methyldec-6-enoic acid
CID 102601562

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid (CID 114234540) is 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid is CCN(CC)C(=O)CSCCCC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
The InChIKey is JVAVEOHOBSPVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-14(5-2)10(15)9-18-8-6-7-12(3,13)11(16)17/h4-9,13H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 114234540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).