2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid

C21H31N3O9 — CID 53471573

IUPAC2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid
SMILESCCC(CC)(c1cc([N+](=O)[O-])ccc1CN(CCO)CCO)C(NC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C21H31N3O9/c1-4-20(5-2,21(18(28)29,19(30)31)22-14(3)27)17-12-16(24(32)33)7-6-15(17)13-23(8-10-25)9-11-26/h6-7,12,25-26H,4-5,8-11,13H2,1-3H3,(H,22,27)(H,28,29)(H,30,31)
InChIKeyVIZUSIUXLCIEDS-UHFFFAOYSA-N
MW469.49 g/mol
LogP0.48
Rot. Bonds14

About 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid

2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid (PubChem CID 53471573) has the molecular formula C21H31N3O9 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid
PubChem CID53471573
Molecular FormulaC21H31N3O9
Molecular Weight469.49 g/mol
Exact Mass469.21
IUPAC Name2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid
SMILESCCC(CC)(c1cc([N+](=O)[O-])ccc1CN(CCO)CCO)C(NC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C21H31N3O9/c1-4-20(5-2,21(18(28)29,19(30)31)22-14(3)27)17-12-16(24(32)33)7-6-15(17)13-23(8-10-25)9-11-26/h6-7,12,25-26H,4-5,8-11,13H2,1-3H3,(H,22,27)(H,28,29)(H,30,31)
InChIKeyVIZUSIUXLCIEDS-UHFFFAOYSA-N
XLogP0.48
TPSA190.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid
CID 20978541
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid?
The IUPAC name of 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid (CID 53471573) is 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid.
What is the SMILES notation for 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid?
The canonical SMILES for 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid is CCC(CC)(c1cc([N+](=O)[O-])ccc1CN(CCO)CCO)C(NC(C)=O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid?
The InChIKey is VIZUSIUXLCIEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O9/c1-4-20(5-2,21(18(28)29,19(30)31)22-14(3)27)17-12-16(24(32)33)7-6-15(17)13-23(8-10-25)9-11-26/h6-7,12,25-26H,4-5,8-11,13H2,1-3H3,(H,22,27)(H,28,29)(H,30,31).
What are the key properties of 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid?
2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid has a molecular weight of 469.49 g/mol, XLogP of 0.48, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid is sourced from PubChem (CID 53471573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).