2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid

C16H19N3O10 — CID 129388625

IUPAC2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C[C@H](c1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H19N3O10/c20-13(21)6-17(7-14(22)23)5-12(18(8-15(24)25)9-16(26)27)10-1-3-11(4-2-10)19(28)29/h1-4,12H,5-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t12-/m1/s1
InChIKeyMTDTZVMJXGZJCG-GFCCVEGCSA-N
MW413.34 g/mol
LogP-0.42
Rot. Bonds13

About 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid

2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 129388625) has the molecular formula C16H19N3O10 and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
PubChem CID129388625
Molecular FormulaC16H19N3O10
Molecular Weight413.34 g/mol
Exact Mass413.11
IUPAC Name2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C[C@H](c1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H19N3O10/c20-13(21)6-17(7-14(22)23)5-12(18(8-15(24)25)9-16(26)27)10-1-3-11(4-2-10)19(28)29/h1-4,12H,5-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t12-/m1/s1
InChIKeyMTDTZVMJXGZJCG-GFCCVEGCSA-N
XLogP-0.42
TPSA198.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 5-0.42
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

2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
CID 67786426
2-[[2-[bis(carboxymethyl)amino]-2-phenylethyl]-(carboxymethyl)amino]acetic acid
CID 14550244
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 63065910
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid (CID 129388625) is 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C[C@H](c1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is MTDTZVMJXGZJCG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O10/c20-13(21)6-17(7-14(22)23)5-12(18(8-15(24)25)9-16(26)27)10-1-3-11(4-2-10)19(28)29/h1-4,12H,5-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t12-/m1/s1.
What are the key properties of 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 413.34 g/mol, XLogP of -0.42, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 129388625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).