2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid

C6H14N2O2S — CID 87746607

IUPAC2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
SMILESCCN(NC)C(CS)C(=O)O
InChIInChI=1S/C6H14N2O2S/c1-3-8(7-2)5(4-11)6(9)10/h5,7,11H,3-4H2,1-2H3,(H,9,10)
InChIKeyDPYRWVDKBMJORT-UHFFFAOYSA-N
MW178.26 g/mol
LogP-0.17
Rot. Bonds5

About 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid

2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid (PubChem CID 87746607) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
PubChem CID87746607
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
SMILESCCN(NC)C(CS)C(=O)O
InChIInChI=1S/C6H14N2O2S/c1-3-8(7-2)5(4-11)6(9)10/h5,7,11H,3-4H2,1-2H3,(H,9,10)
InChIKeyDPYRWVDKBMJORT-UHFFFAOYSA-N
XLogP-0.17
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
2-[bis(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 87509294
2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 175074157
2-[bis(sulfanylmethyl)amino]butanoic acid
CID 101497957
(2R)-2-[silyl(sulfido)amino]-3-sulfanylpropanoic acid
CID 131739546
2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
CID 87411816
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
2-(N-butylanilino)-3-sulfanylpropanoic acid
CID 57203359
2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid
CID 166761288
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
N,N-diethyl-2-hydroxy-3-sulfanylpropanamide
CID 86078182
2,7-bis(diethylamino)octanedioic acid
CID 175151576

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid (CID 87746607) is 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid is CCN(NC)C(CS)C(=O)O.
What is the InChIKey of 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid?
The InChIKey is DPYRWVDKBMJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-3-8(7-2)5(4-11)6(9)10/h5,7,11H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid?
2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid has a molecular weight of 178.26 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87746607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).