2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid

C14H26N4O8S4 — CID 91439851

IUPAC2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESNC(CSSC[C@H](NCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H26N4O8S4/c15-7(11(19)20)3-27-29-5-9(13(23)24)17-1-2-18-10(14(25)26)6-30-28-4-8(16)12(21)22/h7-10,17-18H,1-6,15-16H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t7?,8?,9-,10-/m0/s1
InChIKeyKECPRZUHWHOTIH-QLEHZGMVSA-N
MW506.65 g/mol
LogP-1.34
Rot. Bonds19

About 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid

2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 91439851) has the molecular formula C14H26N4O8S4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID91439851
Molecular FormulaC14H26N4O8S4
Molecular Weight506.65 g/mol
Exact Mass506.06
IUPAC Name2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESNC(CSSC[C@H](NCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H26N4O8S4/c15-7(11(19)20)3-27-29-5-9(13(23)24)17-1-2-18-10(14(25)26)6-30-28-4-8(16)12(21)22/h7-10,17-18H,1-6,15-16H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t7?,8?,9-,10-/m0/s1
InChIKeyKECPRZUHWHOTIH-QLEHZGMVSA-N
XLogP-1.34
TPSA225.30 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 5-1.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 91439851) is 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid is NC(CSSC[C@H](NCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is KECPRZUHWHOTIH-QLEHZGMVSA-N. The full InChI is InChI=1S/C14H26N4O8S4/c15-7(11(19)20)3-27-29-5-9(13(23)24)17-1-2-18-10(14(25)26)6-30-28-4-8(16)12(21)22/h7-10,17-18H,1-6,15-16H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t7?,8?,9-,10-/m0/s1.
What are the key properties of 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid?
2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 506.65 g/mol, XLogP of -1.34, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-2-[2-[[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]amino]ethylamino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 91439851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).