2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid

C8H13NO6S — CID 87535505

IUPAC2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
SMILESN[C@@H](CCSCC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6S/c9-5(8(14)15)1-2-16-3-4(6(10)11)7(12)13/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyRIDNIRJTEZZFIH-YFKPBYRVSA-N
MW251.26 g/mol
LogP-0.69
Rot. Bonds8

About 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid

2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid (PubChem CID 87535505) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
PubChem CID87535505
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
SMILESN[C@@H](CCSCC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6S/c9-5(8(14)15)1-2-16-3-4(6(10)11)7(12)13/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyRIDNIRJTEZZFIH-YFKPBYRVSA-N
XLogP-0.69
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid
CID 14825252
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
(2S)-2-amino-4-[(2S,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]sulfanylbutanoic acid
CID 6852195
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid?
The IUPAC name of 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid (CID 87535505) is 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid.
What is the SMILES notation for 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid?
The canonical SMILES for 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid is N[C@@H](CCSCC(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid?
The InChIKey is RIDNIRJTEZZFIH-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO6S/c9-5(8(14)15)1-2-16-3-4(6(10)11)7(12)13/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1.
What are the key properties of 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid?
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid has a molecular weight of 251.26 g/mol, XLogP of -0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid is sourced from PubChem (CID 87535505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).