(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid

C13H14N2O8 — CID 67651857

IUPAC(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
SMILESCC(OC(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O8/c1-7(8-4-2-3-5-10(8)15(21)22)23-13(20)14-9(12(18)19)6-11(16)17/h2-5,7,9H,6H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t7?,9-/m0/s1
InChIKeyXJMWCNXNSBAJFO-NETXQHHPSA-N
MW326.26 g/mol
LogP1.31
Rot. Bonds7

About (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid

(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid (PubChem CID 67651857) has the molecular formula C13H14N2O8 and a molecular weight of 326.26 g/mol. Its IUPAC name is (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
PubChem CID67651857
Molecular FormulaC13H14N2O8
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Name(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
SMILESCC(OC(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O8/c1-7(8-4-2-3-5-10(8)15(21)22)23-13(20)14-9(12(18)19)6-11(16)17/h2-5,7,9H,6H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t7?,9-/m0/s1
InChIKeyXJMWCNXNSBAJFO-NETXQHHPSA-N
XLogP1.31
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 19067457
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid?
The IUPAC name of (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid (CID 67651857) is (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid is CC(OC(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid?
The InChIKey is XJMWCNXNSBAJFO-NETXQHHPSA-N. The full InChI is InChI=1S/C13H14N2O8/c1-7(8-4-2-3-5-10(8)15(21)22)23-13(20)14-9(12(18)19)6-11(16)17/h2-5,7,9H,6H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid?
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid has a molecular weight of 326.26 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid is sourced from PubChem (CID 67651857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).