(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid

C12H12N2O8 — CID 122370473

IUPAC(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H](C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O8/c15-9(16)5-13(6-10(17)18)11(12(19)20)7-2-1-3-8(4-7)14(21)22/h1-4,11H,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyNLUMBKAUTMKKRR-LLVKDONJSA-N
MW312.23 g/mol
LogP0.19
Rot. Bonds8

About (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid

(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid (PubChem CID 122370473) has the molecular formula C12H12N2O8 and a molecular weight of 312.23 g/mol. Its IUPAC name is (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
PubChem CID122370473
Molecular FormulaC12H12N2O8
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H](C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O8/c15-9(16)5-13(6-10(17)18)11(12(19)20)7-2-1-3-8(4-7)14(21)22/h1-4,11H,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyNLUMBKAUTMKKRR-LLVKDONJSA-N
XLogP0.19
TPSA158.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 50.19
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-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65063913
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
CID 84747838
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid
CID 88524829
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid?
The IUPAC name of (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid (CID 122370473) is (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid.
What is the SMILES notation for (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid?
The canonical SMILES for (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid is O=C(O)CN(CC(=O)O)[C@@H](C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid?
The InChIKey is NLUMBKAUTMKKRR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12N2O8/c15-9(16)5-13(6-10(17)18)11(12(19)20)7-2-1-3-8(4-7)14(21)22/h1-4,11H,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid?
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid has a molecular weight of 312.23 g/mol, XLogP of 0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid is sourced from PubChem (CID 122370473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).