2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid

C11H22N2O4S — CID 90240979

IUPAC2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid
SMILESCCCC(CCO)SC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C11H22N2O4S/c1-2-3-8(4-5-14)18-7-9(12)11(17)13-6-10(15)16/h8-9,14H,2-7,12H2,1H3,(H,13,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyLMIAAOZNMQQQBK-GKAPJAKFSA-N
MW278.37 g/mol
LogP-0.20
Rot. Bonds10

About 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid

2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid (PubChem CID 90240979) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid
PubChem CID90240979
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid
SMILESCCCC(CCO)SC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C11H22N2O4S/c1-2-3-8(4-5-14)18-7-9(12)11(17)13-6-10(15)16/h8-9,14H,2-7,12H2,1H3,(H,13,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyLMIAAOZNMQQQBK-GKAPJAKFSA-N
XLogP-0.20
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
CID 91359681
2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride
CID 127239953
2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetic acid
CID 3246319
(2S)-2-amino-N-(2-hydroxyethyl)pentanamide
CID 89064333
2-amino-N-propylpentanamide
CID 43649977
1-hydroxyhexan-3-ylsulfanylformic acid
CID 89465038
2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid
CID 146614119
2-[(2-amino-3-selanylpropanoyl)amino]acetic acid
CID 175250934
2-[2-(methylamino)pentanoylamino]acetic acid
CID 154969168
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide
CID 87411452
magnesium;2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid;hydride
CID 174953341
(2S)-2-amino-N-(4-hydroxy-2-methylbutyl)pentanamide
CID 107569995

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid (CID 90240979) is 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid is CCCC(CCO)SC[C@H](N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid?
The InChIKey is LMIAAOZNMQQQBK-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-2-3-8(4-5-14)18-7-9(12)11(17)13-6-10(15)16/h8-9,14H,2-7,12H2,1H3,(H,13,17)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid?
2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid has a molecular weight of 278.37 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 90240979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).