2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C10H18N3O9PS — CID 14368898

IUPAC2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSP(=O)(O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N3O9PS/c11-5(10(18)19)1-2-7(14)13-6(4-24-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H2,20,21,22)
InChIKeyFNVSLLUILFQMFU-UHFFFAOYSA-N
MW387.31 g/mol
LogP-2.31
Rot. Bonds11

About 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 14368898) has the molecular formula C10H18N3O9PS and a molecular weight of 387.31 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID14368898
Molecular FormulaC10H18N3O9PS
Molecular Weight387.31 g/mol
Exact Mass387.05
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSP(=O)(O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N3O9PS/c11-5(10(18)19)1-2-7(14)13-6(4-24-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H2,20,21,22)
InChIKeyFNVSLLUILFQMFU-UHFFFAOYSA-N
XLogP-2.31
TPSA216.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 5-2.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174735435
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
2-amino-5-[[1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 3514
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 164685935
2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10157384
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
CID 171777167
2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 91976698

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 14368898) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSP(=O)(O)O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FNVSLLUILFQMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N3O9PS/c11-5(10(18)19)1-2-7(14)13-6(4-24-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H2,20,21,22).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 387.31 g/mol, XLogP of -2.31, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 14368898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).