(2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide

C10H22N4O4S2 — CID 76684250

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide
SMILESN[C@@H](CSSC[C@H](N)C(=O)NCCO)C(=O)NCCO
InChIInChI=1S/C10H22N4O4S2/c11-7(9(17)13-1-3-15)5-19-20-6-8(12)10(18)14-2-4-16/h7-8,15-16H,1-6,11-12H2,(H,13,17)(H,14,18)/t7-,8-/m0/s1
InChIKeyYQICAALQBRJILA-YUMQZZPRSA-N
MW326.44 g/mol
LogP-2.76
Rot. Bonds11

About (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide

(2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide (PubChem CID 76684250) has the molecular formula C10H22N4O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide
PubChem CID76684250
Molecular FormulaC10H22N4O4S2
Molecular Weight326.44 g/mol
Exact Mass326.11
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide
SMILESN[C@@H](CSSC[C@H](N)C(=O)NCCO)C(=O)NCCO
InChIInChI=1S/C10H22N4O4S2/c11-7(9(17)13-1-3-15)5-19-20-6-8(12)10(18)14-2-4-16/h7-8,15-16H,1-6,11-12H2,(H,13,17)(H,14,18)/t7-,8-/m0/s1
InChIKeyYQICAALQBRJILA-YUMQZZPRSA-N
XLogP-2.76
TPSA150.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide with MolForge

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Related Compounds

L-cystine-bis-glycine
CID 138453918
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid
CID 333293
Me-Cys(1)-Gly-ol.Me-Cys(1)-Gly-ol
CID 76684344
(2R,2'R)-3,3'-disulfanediylbis(2-((S)-2-aminopropanamido)propanoic acid)
CID 87403765
2,2'-{Disulfanediylbis[(2-azaniumyl-1-oxopropane-3,1-diyl)azanediyl]}diacetate
CID 121596211
N-Acetyl-L-cysteinylglycyl-L-cysteinylglycine
CID 71348031
Me-Sar-Ser-Cys-Gly-NH2
CID 87655298
(H-Gly-Cys-OH)2
CID 88519445
N-(2-Amino-3-((2-amino-3-((1-carboxyethyl)amino)-3-oxopropyl)dithio)propanoyl)alanine
CID 333292
(H-Cys-Gly-OH)2
CID 90476451
3,3'-Disulfanediylbis[2-(2-aminoacetamido)propanoic acid]
CID 306126
H-Ser-Ser-Cys(1)-Ser-Ser-Cys(1)-al
CID 129316458

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide (CID 76684250) is (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide is N[C@@H](CSSC[C@H](N)C(=O)NCCO)C(=O)NCCO.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide?
The InChIKey is YQICAALQBRJILA-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H22N4O4S2/c11-7(9(17)13-1-3-15)5-19-20-6-8(12)10(18)14-2-4-16/h7-8,15-16H,1-6,11-12H2,(H,13,17)(H,14,18)/t7-,8-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide?
(2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 326.44 g/mol, XLogP of -2.76, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]disulfanyl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 76684250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).