2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid

C15H21N3O6 — CID 57092789

IUPAC2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid
SMILESC[C@H](Nc1ccc(N)cc1)C(=O)OCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C15H21N3O6/c1-10(17-12-4-2-11(16)3-5-12)15(23)24-7-6-18(8-13(19)20)9-14(21)22/h2-5,10,17H,6-9,16H2,1H3,(H,19,20)(H,21,22)/t10-/m0/s1
InChIKeyXYDHKPLIBGEFMQ-JTQLQIEISA-N
MW339.35 g/mol
LogP0.08
Rot. Bonds10

About 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid

2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid (PubChem CID 57092789) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid
PubChem CID57092789
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid
SMILESC[C@H](Nc1ccc(N)cc1)C(=O)OCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C15H21N3O6/c1-10(17-12-4-2-11(16)3-5-12)15(23)24-7-6-18(8-13(19)20)9-14(21)22/h2-5,10,17H,6-9,16H2,1H3,(H,19,20)(H,21,22)/t10-/m0/s1
InChIKeyXYDHKPLIBGEFMQ-JTQLQIEISA-N
XLogP0.08
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
CID 69204508
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
methyl 2-anilinopropanoate
CID 3417283
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
2-aminoacetic acid;2-(dimethylamino)ethyl (2S)-2-(2-propan-2-ylanilino)propanoate
CID 70582155
2-[bis(2-propan-2-yloxyethyl)amino]acetic acid
CID 157202089
2-(dimethylamino)ethyl 2-(2,6-diethylanilino)propanoate
CID 20574837
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid (CID 57092789) is 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid is C[C@H](Nc1ccc(N)cc1)C(=O)OCCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is XYDHKPLIBGEFMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N3O6/c1-10(17-12-4-2-11(16)3-5-12)15(23)24-7-6-18(8-13(19)20)9-14(21)22/h2-5,10,17H,6-9,16H2,1H3,(H,19,20)(H,21,22)/t10-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid?
2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 339.35 g/mol, XLogP of 0.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 57092789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).