2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

C16H24N4O7S — CID 70686865

IUPAC2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CNCC(=O)O)CSCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H24N4O7S/c17-11(16(26)27)1-2-12(21)19-10(7-18-8-15(24)25)9-28-6-5-20-13(22)3-4-14(20)23/h3-4,10-11,18H,1-2,5-9,17H2,(H,19,21)(H,24,25)(H,26,27)
InChIKeyTXRKDNOJTOUSNJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP-2.00
Rot. Bonds14

About 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 70686865) has the molecular formula C16H24N4O7S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID70686865
Molecular FormulaC16H24N4O7S
Molecular Weight416.46 g/mol
Exact Mass416.14
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CNCC(=O)O)CSCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H24N4O7S/c17-11(16(26)27)1-2-12(21)19-10(7-18-8-15(24)25)9-28-6-5-20-13(22)3-4-14(20)23/h3-4,10-11,18H,1-2,5-9,17H2,(H,19,21)(H,24,25)(H,26,27)
InChIKeyTXRKDNOJTOUSNJ-UHFFFAOYSA-N
XLogP-2.00
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-gamma-Glutamyl-S-allylcysteine
CID 11193907
gamma-Glutamyl-S-allylcysteine
CID 11346811
L-gamma-Glutamyl-S-(2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl)-L-cysteinylglycine
CID 443150
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(E)-3-(prop-2-enyldisulfanyl)prop-1-enyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 154699921
Glutathione maleimide
CID 126255
s-Allylglutathione
CID 22788903
N-Ethylmaleimide-gamma-glutamyl-cysteinyl-glycine
CID 6453926
4-[2-Allylsulfanyl-1-(carboxymethyl-carbamoyl)-ethylcarbamoyl]-2-amino-butyric acid
CID 21546960
l-glutamyl-S-allyl-l-cysteine
CID 57063022
DOTA-GA-maleimide
CID 138376278
S-allyl-mercapto-glutathione
CID 138986955
2-Amino-5-[[1-(carboxymethylamino)-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 53667170

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 70686865) is 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CNCC(=O)O)CSCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is TXRKDNOJTOUSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O7S/c17-11(16(26)27)1-2-12(21)19-10(7-18-8-15(24)25)9-28-6-5-20-13(22)3-4-14(20)23/h3-4,10-11,18H,1-2,5-9,17H2,(H,19,21)(H,24,25)(H,26,27).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 416.46 g/mol, XLogP of -2.00, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70686865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).