2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C17H22N4O8S — CID 5133

IUPAC2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)
InChIKeyOAWORKDPTSAMBZ-UHFFFAOYSA-N
MW442.45 g/mol
LogP-0.29
Rot. Bonds13

About 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 5133) has the molecular formula C17H22N4O8S and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID5133
Molecular FormulaC17H22N4O8S
Molecular Weight442.45 g/mol
Exact Mass442.12
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)
InChIKeyOAWORKDPTSAMBZ-UHFFFAOYSA-N
XLogP-0.29
TPSA201.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 5133) is 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OAWORKDPTSAMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 442.45 g/mol, XLogP of -0.29, 13 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-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 5133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).