3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid

C20H36N6O9S — CID 175529906

IUPAC3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)(N(CCC(=O)O)C(=O)CCNS(=O)(=O)NC(=O)OCCN=[N+]=[N-])C(C)(C)C
InChIInChI=1S/C20H36N6O9S/c1-18(2,3)20(13-16(30)31,19(4,5)6)26(11-8-15(28)29)14(27)7-9-23-36(33,34)24-17(32)35-12-10-22-25-21/h23H,7-13H2,1-6H3,(H,24,32)(H,28,29)(H,30,31)
InChIKeyNJKJCOKKVSSHAF-UHFFFAOYSA-N
MW536.61 g/mol
LogP1.86
Rot. Bonds14

About 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid

3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid (PubChem CID 175529906) has the molecular formula C20H36N6O9S and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid
PubChem CID175529906
Molecular FormulaC20H36N6O9S
Molecular Weight536.61 g/mol
Exact Mass536.23
IUPAC Name3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)(N(CCC(=O)O)C(=O)CCNS(=O)(=O)NC(=O)OCCN=[N+]=[N-])C(C)(C)C
InChIInChI=1S/C20H36N6O9S/c1-18(2,3)20(13-16(30)31,19(4,5)6)26(11-8-15(28)29)14(27)7-9-23-36(33,34)24-17(32)35-12-10-22-25-21/h23H,7-13H2,1-6H3,(H,24,32)(H,28,29)(H,30,31)
InChIKeyNJKJCOKKVSSHAF-UHFFFAOYSA-N
XLogP1.86
TPSA228.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid (CID 175529906) is 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)(N(CCC(=O)O)C(=O)CCNS(=O)(=O)NC(=O)OCCN=[N+]=[N-])C(C)(C)C.
What is the InChIKey of 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid?
The InChIKey is NJKJCOKKVSSHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O9S/c1-18(2,3)20(13-16(30)31,19(4,5)6)26(11-8-15(28)29)14(27)7-9-23-36(33,34)24-17(32)35-12-10-22-25-21/h23H,7-13H2,1-6H3,(H,24,32)(H,28,29)(H,30,31).
What are the key properties of 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid?
3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid has a molecular weight of 536.61 g/mol, XLogP of 1.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-azidoethoxycarbonylsulfamoylamino)propanoyl-(2-carboxyethyl)amino]-3-tert-butyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 175529906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).