2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid

C18H22N2O10 — CID 175103420

IUPAC2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
SMILESO=C(O)CC(CCOC(=O)CCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C18H22N2O10/c21-10-13-2-1-11(7-14(13)20(28)29)9-19-15(22)3-4-17(25)30-6-5-12(18(26)27)8-16(23)24/h1-2,7,12,21H,3-6,8-10H2,(H,19,22)(H,23,24)(H,26,27)
InChIKeyLCLZPJWLAODSLM-UHFFFAOYSA-N
MW426.38 g/mol
LogP0.59
Rot. Bonds13

About 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid

2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid (PubChem CID 175103420) has the molecular formula C18H22N2O10 and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
PubChem CID175103420
Molecular FormulaC18H22N2O10
Molecular Weight426.38 g/mol
Exact Mass426.13
IUPAC Name2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
SMILESO=C(O)CC(CCOC(=O)CCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C18H22N2O10/c21-10-13-2-1-11(7-14(13)20(28)29)9-19-15(22)3-4-17(25)30-6-5-12(18(26)27)8-16(23)24/h1-2,7,12,21H,3-6,8-10H2,(H,19,22)(H,23,24)(H,26,27)
InChIKeyLCLZPJWLAODSLM-UHFFFAOYSA-N
XLogP0.59
TPSA193.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 50.59
H-Bond Donors ≤ 54
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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Related Compounds

methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697499
1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
CID 175492901
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513
1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
CID 175352910
7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
CID 156697446
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate
CID 175492910
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
CID 166963191
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid?
The IUPAC name of 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid (CID 175103420) is 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid?
The canonical SMILES for 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid is O=C(O)CC(CCOC(=O)CCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid?
The InChIKey is LCLZPJWLAODSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O10/c21-10-13-2-1-11(7-14(13)20(28)29)9-19-15(22)3-4-17(25)30-6-5-12(18(26)27)8-16(23)24/h1-2,7,12,21H,3-6,8-10H2,(H,19,22)(H,23,24)(H,26,27).
What are the key properties of 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid?
2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid has a molecular weight of 426.38 g/mol, XLogP of 0.59, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid is sourced from PubChem (CID 175103420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).