2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate

C10H22N2O2S2 — CID 57058270

IUPAC2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate
SMILESCSN(SC)[C@@H](CC(C)C)C(=O)OCCN
InChIInChI=1S/C10H22N2O2S2/c1-8(2)7-9(12(15-3)16-4)10(13)14-6-5-11/h8-9H,5-7,11H2,1-4H3/t9-/m0/s1
InChIKeyBTHMDYIUGJHZGF-VIFPVBQESA-N
MW266.43 g/mol
LogP1.76
Rot. Bonds8

About 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate

2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate (PubChem CID 57058270) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate
PubChem CID57058270
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate
SMILESCSN(SC)[C@@H](CC(C)C)C(=O)OCCN
InChIInChI=1S/C10H22N2O2S2/c1-8(2)7-9(12(15-3)16-4)10(13)14-6-5-11/h8-9H,5-7,11H2,1-4H3/t9-/m0/s1
InChIKeyBTHMDYIUGJHZGF-VIFPVBQESA-N
XLogP1.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride
CID 23187674
5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate
CID 23187687
2-aminoethyl 2,3-diaminobutanoate
CID 123886394
2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832
ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate
CID 155570536
2-aminoethyl propanoate;zinc
CID 175266115
decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
CID 91729750
propyl N-[(3S)-1-amino-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate
CID 167226880
nonyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91733215
heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
CID 91733898
pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91735657
N-(2-aminoethyl)-2-(dimethylamino)-4-methylpentanamide
CID 170685872

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate?
The IUPAC name of 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate (CID 57058270) is 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate.
What is the SMILES notation for 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate?
The canonical SMILES for 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate is CSN(SC)[C@@H](CC(C)C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate?
The InChIKey is BTHMDYIUGJHZGF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-8(2)7-9(12(15-3)16-4)10(13)14-6-5-11/h8-9H,5-7,11H2,1-4H3/t9-/m0/s1.
What are the key properties of 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate?
2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate has a molecular weight of 266.43 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate is sourced from PubChem (CID 57058270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).