4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid

C18H31N4O8PS — CID 20645906

IUPAC4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCNC(=O)CCCC(C)N(CC(=O)NC(CC(=O)O)C(=O)NCC(=O)O)C(=O)CSP
InChIInChI=1S/C18H31N4O8PS/c1-3-19-13(23)6-4-5-11(2)22(15(25)10-32-31)9-14(24)21-12(7-16(26)27)18(30)20-8-17(28)29/h11-12H,3-10,31H2,1-2H3,(H,19,23)(H,20,30)(H,21,24)(H,26,27)(H,28,29)
InChIKeyJHIKREYHYCCNLU-UHFFFAOYSA-N
MW494.51 g/mol
LogP-0.81
Rot. Bonds16

About 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid

4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 20645906) has the molecular formula C18H31N4O8PS and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID20645906
Molecular FormulaC18H31N4O8PS
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCNC(=O)CCCC(C)N(CC(=O)NC(CC(=O)O)C(=O)NCC(=O)O)C(=O)CSP
InChIInChI=1S/C18H31N4O8PS/c1-3-19-13(23)6-4-5-11(2)22(15(25)10-32-31)9-14(24)21-12(7-16(26)27)18(30)20-8-17(28)29/h11-12H,3-10,31H2,1-2H3,(H,19,23)(H,20,30)(H,21,24)(H,26,27)(H,28,29)
InChIKeyJHIKREYHYCCNLU-UHFFFAOYSA-N
XLogP-0.81
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride
CID 157487080
5-[[1,5-bis(ethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145326538
4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane
CID 157170840
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
2-(5-hydroxyhexanoylamino)acetic acid
CID 131802905
(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 20645906) is 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid is CCNC(=O)CCCC(C)N(CC(=O)NC(CC(=O)O)C(=O)NCC(=O)O)C(=O)CSP.
What is the InChIKey of 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is JHIKREYHYCCNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N4O8PS/c1-3-19-13(23)6-4-5-11(2)22(15(25)10-32-31)9-14(24)21-12(7-16(26)27)18(30)20-8-17(28)29/h11-12H,3-10,31H2,1-2H3,(H,19,23)(H,20,30)(H,21,24)(H,26,27)(H,28,29).
What are the key properties of 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid?
4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 494.51 g/mol, XLogP of -0.81, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20645906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).