[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid

C10H24N4O8P2S2 — CID 87480453

IUPAC[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(N)CCSSCC[C@H](N)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H24N4O8P2S2/c11-7(9(13)15)1-3-25-26-4-2-8(12)10(16)14(5-23(17,18)19)6-24(20,21)22/h7-8H,1-6,11-12H2,(H2,13,15)(H2,17,18,19)(H2,20,21,22)/t7?,8-/m0/s1
InChIKeyGIIRHDFKXQVPJR-MQWKRIRWSA-N
MW454.40 g/mol
LogP-1.61
Rot. Bonds13

About [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid

[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 87480453) has the molecular formula C10H24N4O8P2S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID87480453
Molecular FormulaC10H24N4O8P2S2
Molecular Weight454.40 g/mol
Exact Mass454.05
IUPAC Name[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(N)CCSSCC[C@H](N)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H24N4O8P2S2/c11-7(9(13)15)1-3-25-26-4-2-8(12)10(16)14(5-23(17,18)19)6-24(20,21)22/h7-8H,1-6,11-12H2,(H2,13,15)(H2,17,18,19)(H2,20,21,22)/t7?,8-/m0/s1
InChIKeyGIIRHDFKXQVPJR-MQWKRIRWSA-N
XLogP-1.61
TPSA230.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid (CID 87480453) is [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid is NC(=O)C(N)CCSSCC[C@H](N)C(=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is GIIRHDFKXQVPJR-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H24N4O8P2S2/c11-7(9(13)15)1-3-25-26-4-2-8(12)10(16)14(5-23(17,18)19)6-24(20,21)22/h7-8H,1-6,11-12H2,(H2,13,15)(H2,17,18,19)(H2,20,21,22)/t7?,8-/m0/s1.
What are the key properties of [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 454.40 g/mol, XLogP of -1.61, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 87480453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).