2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid

C10H20N2O4S — CID 57257580

IUPAC2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid
SMILESCCN(CC)[C@H](CSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-3-12(4-2)8(10(15)16)6-17-5-7(11)9(13)14/h7-8H,3-6,11H2,1-2H3,(H,13,14)(H,15,16)/t7?,8-/m1/s1
InChIKeyFDTIZNGEZNQUBT-BRFYHDHCSA-N
MW264.35 g/mol
LogP-0.07
Rot. Bonds9

About 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid

2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid (PubChem CID 57257580) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid
PubChem CID57257580
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid
SMILESCCN(CC)[C@H](CSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-3-12(4-2)8(10(15)16)6-17-5-7(11)9(13)14/h7-8H,3-6,11H2,1-2H3,(H,13,14)(H,15,16)/t7?,8-/m1/s1
InChIKeyFDTIZNGEZNQUBT-BRFYHDHCSA-N
XLogP-0.07
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
(2R)-2-amino-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141256
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
CID 107773647
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
2,7-bis(diethylamino)octanedioic acid
CID 175151576
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid
CID 43385480
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
CID 43807856

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid (CID 57257580) is 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid is CCN(CC)[C@H](CSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is FDTIZNGEZNQUBT-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-3-12(4-2)8(10(15)16)6-17-5-7(11)9(13)14/h7-8H,3-6,11H2,1-2H3,(H,13,14)(H,15,16)/t7?,8-/m1/s1.
What are the key properties of 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid?
2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 57257580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).