2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C15H28N3O9PS — CID 87481033

IUPAC2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOP(=O)(CN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O)OCC
InChIInChI=1S/C15H28N3O9PS/c1-3-26-28(25,27-4-2)9-18(7-13(20)21)14(22)11(8-29)17-12(19)6-5-10(16)15(23)24/h10-11,29H,3-9,16H2,1-2H3,(H,17,19)(H,20,21)(H,23,24)
InChIKeyWHRXBJQMCOKEFL-UHFFFAOYSA-N
MW457.44 g/mol
LogP-0.27
Rot. Bonds15

About 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87481033) has the molecular formula C15H28N3O9PS and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID87481033
Molecular FormulaC15H28N3O9PS
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOP(=O)(CN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O)OCC
InChIInChI=1S/C15H28N3O9PS/c1-3-26-28(25,27-4-2)9-18(7-13(20)21)14(22)11(8-29)17-12(19)6-5-10(16)15(23)24/h10-11,29H,3-9,16H2,1-2H3,(H,17,19)(H,20,21)(H,23,24)
InChIKeyWHRXBJQMCOKEFL-UHFFFAOYSA-N
XLogP-0.27
TPSA185.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87462971
2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54188024
2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87838703
2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54131427
2-amino-5-[[1-[(4-bromophenyl)methyl-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54105489
2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 121320709
2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 88584896
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25153548
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91539145
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 87481033) is 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CCOP(=O)(CN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O)OCC.
What is the InChIKey of 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WHRXBJQMCOKEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N3O9PS/c1-3-26-28(25,27-4-2)9-18(7-13(20)21)14(22)11(8-29)17-12(19)6-5-10(16)15(23)24/h10-11,29H,3-9,16H2,1-2H3,(H,17,19)(H,20,21)(H,23,24).
What are the key properties of 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 457.44 g/mol, XLogP of -0.27, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87481033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).