2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene

C12H25N5O6P2S2 — CID 87433856

IUPAC2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene
SMILESCCOC(=O)[C@H](CSSCC(N)C(=O)O)NC(=O)CNC(=O)CN.[H]/P=N/P
InChIInChI=1S/C12H22N4O6S2.H3NP2/c1-2-22-12(21)8(6-24-23-5-7(14)11(19)20)16-10(18)4-15-9(17)3-13;2-1-3/h7-8H,2-6,13-14H2,1H3,(H,15,17)(H,16,18)(H,19,20);2H,3H2/t7?,8-;/m0./s1
InChIKeyPLFODKDKQWHDLC-MTICXXPYSA-N
MW461.44 g/mol
LogP-0.99
Rot. Bonds12

About 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene

2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene (PubChem CID 87433856) has the molecular formula C12H25N5O6P2S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene.

Molecular Properties

Compound Name2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene
PubChem CID87433856
Molecular FormulaC12H25N5O6P2S2
Molecular Weight461.44 g/mol
Exact Mass461.07
IUPAC Name2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene
SMILESCCOC(=O)[C@H](CSSCC(N)C(=O)O)NC(=O)CNC(=O)CN.[H]/P=N/P
InChIInChI=1S/C12H22N4O6S2.H3NP2/c1-2-22-12(21)8(6-24-23-5-7(14)11(19)20)16-10(18)4-15-9(17)3-13;2-1-3/h7-8H,2-6,13-14H2,1H3,(H,15,17)(H,16,18)(H,19,20);2H,3H2/t7?,8-;/m0./s1
InChIKeyPLFODKDKQWHDLC-MTICXXPYSA-N
XLogP-0.99
TPSA186.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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Related Compounds

(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 101431726
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 4182583
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 71498091
methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 87750469
2-amino-N-[2-(hexan-3-ylamino)-2-oxoethyl]acetamide
CID 62117084

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene?
The IUPAC name of 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene (CID 87433856) is 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene.
What is the SMILES notation for 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene?
The canonical SMILES for 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene is CCOC(=O)[C@H](CSSCC(N)C(=O)O)NC(=O)CNC(=O)CN.[H]/P=N/P.
What is the InChIKey of 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene?
The InChIKey is PLFODKDKQWHDLC-MTICXXPYSA-N. The full InChI is InChI=1S/C12H22N4O6S2.H3NP2/c1-2-22-12(21)8(6-24-23-5-7(14)11(19)20)16-10(18)4-15-9(17)3-13;2-1-3/h7-8H,2-6,13-14H2,1H3,(H,15,17)(H,16,18)(H,19,20);2H,3H2/t7?,8-;/m0./s1.
What are the key properties of 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene?
2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene has a molecular weight of 461.44 g/mol, XLogP of -0.99, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-ethoxy-3-oxopropyl]disulfanyl]propanoic acid;diphosphazene is sourced from PubChem (CID 87433856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).