(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid

C14H21N3O6S2 — CID 71349938

IUPAC(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid
SMILESNCCc1cc(SC[C@H](N)C(=O)O)c(O)c(O)c1SC[C@H](N)C(=O)O
InChIInChI=1S/C14H21N3O6S2/c15-2-1-6-3-9(24-4-7(16)13(20)21)10(18)11(19)12(6)25-5-8(17)14(22)23/h3,7-8,18-19H,1-2,4-5,15-17H2,(H,20,21)(H,22,23)/t7-,8-/m0/s1
InChIKeyBQMVZBGSUJELKK-YUMQZZPRSA-N
MW391.47 g/mol
LogP-0.39
Rot. Bonds10

About (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid

(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid (PubChem CID 71349938) has the molecular formula C14H21N3O6S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid
PubChem CID71349938
Molecular FormulaC14H21N3O6S2
Molecular Weight391.47 g/mol
Exact Mass391.09
IUPAC Name(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid
SMILESNCCc1cc(SC[C@H](N)C(=O)O)c(O)c(O)c1SC[C@H](N)C(=O)O
InChIInChI=1S/C14H21N3O6S2/c15-2-1-6-3-9(24-4-7(16)13(20)21)10(18)11(19)12(6)25-5-8(17)14(22)23/h3,7-8,18-19H,1-2,4-5,15-17H2,(H,20,21)(H,22,23)/t7-,8-/m0/s1
InChIKeyBQMVZBGSUJELKK-YUMQZZPRSA-N
XLogP-0.39
TPSA193.12 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 5-0.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

(2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid
CID 100935549
2-[[(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoyl]amino]acetic acid
CID 10640083
2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid
CID 22001835
2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
CID 117034719
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
CID 5233914
(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
CID 10596492
5-(2-aminoethyl)benzene-1,2,3,4-tetrol
CID 71395914
2-amino-3-(1,3-oxazol-2-ylsulfanyl)propanoic acid
CID 106920713
(2R)-2-amino-2-(3,5-difluoro-4-hydroxyphenyl)acetic acid
CID 130647675
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
2-amino-3-[(3-amino-4-pyridinyl)sulfanyl]propanoic acid
CID 65443798

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid (CID 71349938) is (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid is NCCc1cc(SC[C@H](N)C(=O)O)c(O)c(O)c1SC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
The InChIKey is BQMVZBGSUJELKK-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H21N3O6S2/c15-2-1-6-3-9(24-4-7(16)13(20)21)10(18)11(19)12(6)25-5-8(17)14(22)23/h3,7-8,18-19H,1-2,4-5,15-17H2,(H,20,21)(H,22,23)/t7-,8-/m0/s1.
What are the key properties of (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid has a molecular weight of 391.47 g/mol, XLogP of -0.39, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid is sourced from PubChem (CID 71349938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).