2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid

C13H19N3O5S — CID 10640083

IUPAC2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid
SMILESNCCc1cc(O)c(O)c(SC[C@H](N)C(=O)NCC(=O)O)c1
InChIInChI=1S/C13H19N3O5S/c14-2-1-7-3-9(17)12(20)10(4-7)22-6-8(15)13(21)16-5-11(18)19/h3-4,8,17,20H,1-2,5-6,14-15H2,(H,16,21)(H,18,19)/t8-/m0/s1
InChIKeyPFDOMDWPRBOTDN-QMMMGPOBSA-N
MW329.38 g/mol
LogP-0.78
Rot. Bonds8

About 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid

2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid (PubChem CID 10640083) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid
PubChem CID10640083
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid
SMILESNCCc1cc(O)c(O)c(SC[C@H](N)C(=O)NCC(=O)O)c1
InChIInChI=1S/C13H19N3O5S/c14-2-1-7-3-9(17)12(20)10(4-7)22-6-8(15)13(21)16-5-11(18)19/h3-4,8,17,20H,1-2,5-6,14-15H2,(H,16,21)(H,18,19)/t8-/m0/s1
InChIKeyPFDOMDWPRBOTDN-QMMMGPOBSA-N
XLogP-0.78
TPSA158.90 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10029920
(2S)-2-[[(2S)-2-[[2-[[2-[[2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10009860
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-benzhydrylsulfanylpropanoyl]amino]acetic acid
CID 91976170
(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid
CID 71349938
2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetic acid
CID 3246319
2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid
CID 91110719
2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide
CID 166986751
(2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one
CID 54199514
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270
2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid
CID 90240979
2-[(2-amino-3-selanylpropanoyl)amino]acetic acid
CID 175250934

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid (CID 10640083) is 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid is NCCc1cc(O)c(O)c(SC[C@H](N)C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid?
The InChIKey is PFDOMDWPRBOTDN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O5S/c14-2-1-7-3-9(17)12(20)10(4-7)22-6-8(15)13(21)16-5-11(18)19/h3-4,8,17,20H,1-2,5-6,14-15H2,(H,16,21)(H,18,19)/t8-/m0/s1.
What are the key properties of 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid?
2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid has a molecular weight of 329.38 g/mol, XLogP of -0.78, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 10640083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).