2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C21H23N3O6 — CID 126008937

IUPAC2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1cccc(OCC(=O)O)c1)c1ccccc1
InChIInChI=1S/C21H23N3O6/c1-2-29-21(28)23-18(16-8-4-3-5-9-16)12-19(25)24-22-13-15-7-6-10-17(11-15)30-14-20(26)27/h3-11,13,18H,2,12,14H2,1H3,(H,23,28)(H,24,25)(H,26,27)/b22-13-/t18-/m1/s1
InChIKeyNFJPFFPOOCACMW-QLTNSANVSA-N
MW413.43 g/mol
LogP2.48
Rot. Bonds10

About 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126008937) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126008937
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1cccc(OCC(=O)O)c1)c1ccccc1
InChIInChI=1S/C21H23N3O6/c1-2-29-21(28)23-18(16-8-4-3-5-9-16)12-19(25)24-22-13-15-7-6-10-17(11-15)30-14-20(26)27/h3-11,13,18H,2,12,14H2,1H3,(H,23,28)(H,24,25)(H,26,27)/b22-13-/t18-/m1/s1
InChIKeyNFJPFFPOOCACMW-QLTNSANVSA-N
XLogP2.48
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126011213
2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126010842
ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137121246
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126009525
ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127339
ethyl N-[(1R)-3-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127460
ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127338
N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 5418273
ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137022600
ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126007169

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 126008937) is 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOC(=O)N[C@H](CC(=O)N/N=C\c1cccc(OCC(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is NFJPFFPOOCACMW-QLTNSANVSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-2-29-21(28)23-18(16-8-4-3-5-9-16)12-19(25)24-22-13-15-7-6-10-17(11-15)30-14-20(26)27/h3-11,13,18H,2,12,14H2,1H3,(H,23,28)(H,24,25)(H,26,27)/b22-13-/t18-/m1/s1.
What are the key properties of 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 413.43 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126008937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).