(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

C10H18N4O6S2 — CID 88519445

IUPAC(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESNCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6S2/c11-1-7(15)13-5(9(17)18)3-21-22-4-6(10(19)20)14-8(16)2-12/h5-6H,1-4,11-12H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1
InChIKeyFHEXRJMTJAKHSB-WDSKDSINSA-N
MW354.41 g/mol
LogP-2.58
Rot. Bonds11

About (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 88519445) has the molecular formula C10H18N4O6S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID88519445
Molecular FormulaC10H18N4O6S2
Molecular Weight354.41 g/mol
Exact Mass354.07
IUPAC Name(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESNCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6S2/c11-1-7(15)13-5(9(17)18)3-21-22-4-6(10(19)20)14-8(16)2-12/h5-6H,1-4,11-12H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1
InChIKeyFHEXRJMTJAKHSB-WDSKDSINSA-N
XLogP-2.58
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 5-2.58
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 88519445) is (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is FHEXRJMTJAKHSB-WDSKDSINSA-N. The full InChI is InChI=1S/C10H18N4O6S2/c11-1-7(15)13-5(9(17)18)3-21-22-4-6(10(19)20)14-8(16)2-12/h5-6H,1-4,11-12H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of -2.58, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 88519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).