(2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid

C8H16N2O10S2 — CID 57093678

IUPAC(2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid
SMILESO=C(O)[C@@H](CS(=O)(=O)O)NCCN[C@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O10S2/c11-7(12)5(3-21(15,16)17)9-1-2-10-6(8(13)14)4-22(18,19)20/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20)/t5-,6-/m1/s1
InChIKeyBWIZYBYSDZBUOB-PHDIDXHHSA-N
MW364.35 g/mol
LogP-3.15
Rot. Bonds11

About (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid

(2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid (PubChem CID 57093678) has the molecular formula C8H16N2O10S2 and a molecular weight of 364.35 g/mol. Its IUPAC name is (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid
PubChem CID57093678
Molecular FormulaC8H16N2O10S2
Molecular Weight364.35 g/mol
Exact Mass364.02
IUPAC Name(2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid
SMILESO=C(O)[C@@H](CS(=O)(=O)O)NCCN[C@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O10S2/c11-7(12)5(3-21(15,16)17)9-1-2-10-6(8(13)14)4-22(18,19)20/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20)/t5-,6-/m1/s1
InChIKeyBWIZYBYSDZBUOB-PHDIDXHHSA-N
XLogP-3.15
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethylenedicysteine
CID 6326804
Tauropine
CID 3082376
2-[2-[(1-Carboxy-2-sulfanylethyl)amino]ethylamino]-3-sulfanylpropanoic acid
CID 123770
Butyric acid, 3-amino-2-methyl-4-sulfo-
CID 362387
Cysteylcystein
CID 54133462
(2R)-2-(methylamino)-3-sulfopropanoic acid
CID 87554102
2-Sulfoethylcysteine
CID 129677334
2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 91439851
2-(1-Carboxyethyl)aminoethanesulfinic acid
CID 129662169
Propylcysteicacid
CID 129777419
(2S)-2-(2-sulfoethylamino)propanoic acid
CID 439532
2-[2-[(1-Carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid
CID 11003002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid?
The IUPAC name of (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid (CID 57093678) is (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid.
What is the SMILES notation for (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid?
The canonical SMILES for (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid is O=C(O)[C@@H](CS(=O)(=O)O)NCCN[C@H](CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid?
The InChIKey is BWIZYBYSDZBUOB-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H16N2O10S2/c11-7(12)5(3-21(15,16)17)9-1-2-10-6(8(13)14)4-22(18,19)20/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20)/t5-,6-/m1/s1.
What are the key properties of (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid?
(2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid has a molecular weight of 364.35 g/mol, XLogP of -3.15, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(1S)-1-carboxy-2-sulfoethyl]amino]ethylamino]-3-sulfopropanoic acid is sourced from PubChem (CID 57093678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).