4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane

C17H31N4O8PS — CID 157170840

IUPAC4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane
SMILESCC.[3H]PSCC(=O)NC(CCCC(=O)NC)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H25N4O8PS.C2H6/c1-16-10(20)4-2-3-8(18-11(21)7-29-28)15(27)19-9(5-12(22)23)14(26)17-6-13(24)25;1-2/h8-9H,2-7,28H2,1H3,(H,16,20)(H,17,26)(H,18,21)(H,19,27)(H,22,23)(H,24,25);1-2H3/i28T;
InChIKeyANLFHUWIQDRFIT-OUPIUDJTSA-N
MW484.50 g/mol
LogP-0.90
Rot. Bonds15

About 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane

4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane (PubChem CID 157170840) has the molecular formula C17H31N4O8PS and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane.

Molecular Properties

Compound Name4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane
PubChem CID157170840
Molecular FormulaC17H31N4O8PS
Molecular Weight484.50 g/mol
Exact Mass484.17
IUPAC Name4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane
SMILESCC.[3H]PSCC(=O)NC(CCCC(=O)NC)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H25N4O8PS.C2H6/c1-16-10(20)4-2-3-8(18-11(21)7-29-28)15(27)19-9(5-12(22)23)14(26)17-6-13(24)25;1-2/h8-9H,2-7,28H2,1H3,(H,16,20)(H,17,26)(H,18,21)(H,19,27)(H,22,23)(H,24,25);1-2H3/i28T;
InChIKeyANLFHUWIQDRFIT-OUPIUDJTSA-N
XLogP-0.90
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride
CID 157487080
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248567
4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 20645906
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
3-amino-4-[[5-amino-1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248966
4-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 22653382
4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18219463
5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234620
4-[(2-aminoacetyl)amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18486761
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 77068220
4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid
CID 18311666
3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234021

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane?
The IUPAC name of 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane (CID 157170840) is 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane.
What is the SMILES notation for 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane?
The canonical SMILES for 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane is CC.[3H]PSCC(=O)NC(CCCC(=O)NC)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane?
The InChIKey is ANLFHUWIQDRFIT-OUPIUDJTSA-N. The full InChI is InChI=1S/C15H25N4O8PS.C2H6/c1-16-10(20)4-2-3-8(18-11(21)7-29-28)15(27)19-9(5-12(22)23)14(26)17-6-13(24)25;1-2/h8-9H,2-7,28H2,1H3,(H,16,20)(H,17,26)(H,18,21)(H,19,27)(H,22,23)(H,24,25);1-2H3/i28T;.
What are the key properties of 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane?
4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane has a molecular weight of 484.50 g/mol, XLogP of -0.90, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane is sourced from PubChem (CID 157170840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).