(2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid

C8H16N2O4S2 — CID 6326804

IUPAC(2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyBQHFYSWNHZMMDO-WDSKDSINSA-N
MW268.36 g/mol
LogP-1.07
Rot. Bonds9

About (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid

(2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid (PubChem CID 6326804) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid
PubChem CID6326804
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Name(2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyBQHFYSWNHZMMDO-WDSKDSINSA-N
XLogP-1.07
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 5-1.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-Diacetyl-L-cystine
CID 6995101
Cysteinylglycine disulfide
CID 22833544
Technetium TC-99M ethylenedicysteine
CID 155491280
(S)-2-(Isopropylamino)-3-mercaptopropanoic acid
CID 11768888
(R)-2-Isopropylamino-3-mercapto-propionic acid
CID 11062712
2-[2-[(1-Carboxy-2-sulfanylethyl)amino]ethylamino]-3-sulfanylpropanoic acid
CID 123770
Gly-Cys
CID 7408690
Cys-Cys
CID 152238
2-Ethylamino-3-mercapto-propionic acid
CID 11062543
2-Isopropylamino-3-mercapto-propionic acid
CID 22035230
N-(2-((1-Carboxyethyl)amino)ethyl)alanine
CID 414433
Cystine, N,N'-diacetyl-, L-
CID 306129

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid (CID 6326804) is (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid is O=C(O)[C@H](CS)NCCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid?
The InChIKey is BQHFYSWNHZMMDO-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid?
(2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid has a molecular weight of 268.36 g/mol, XLogP of -1.07, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]ethylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 6326804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).