2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid

C14H13N3O4 — CID 43465441

IUPAC2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
SMILESN#Cc1cccc(/C=C/C(=O)NCC(=O)NCC(=O)O)c1
InChIInChI=1S/C14H13N3O4/c15-7-11-3-1-2-10(6-11)4-5-12(18)16-8-13(19)17-9-14(20)21/h1-6H,8-9H2,(H,16,18)(H,17,19)(H,20,21)/b5-4+
InChIKeyARHLGLFWBHDZSK-SNAWJCMRSA-N
MW287.28 g/mol
LogP-0.11
Rot. Bonds6

About 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid (PubChem CID 43465441) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
PubChem CID43465441
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
SMILESN#Cc1cccc(/C=C/C(=O)NCC(=O)NCC(=O)O)c1
InChIInChI=1S/C14H13N3O4/c15-7-11-3-1-2-10(6-11)4-5-12(18)16-8-13(19)17-9-14(20)21/h1-6H,8-9H2,(H,16,18)(H,17,19)(H,20,21)/b5-4+
InChIKeyARHLGLFWBHDZSK-SNAWJCMRSA-N
XLogP-0.11
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-3-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 54885145
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387528
(E)-3-(3-cyanophenyl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 39931408
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid (CID 43465441) is 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid is N#Cc1cccc(/C=C/C(=O)NCC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The InChIKey is ARHLGLFWBHDZSK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-7-11-3-1-2-10(6-11)4-5-12(18)16-8-13(19)17-9-14(20)21/h1-6H,8-9H2,(H,16,18)(H,17,19)(H,20,21)/b5-4+.
What are the key properties of 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid has a molecular weight of 287.28 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43465441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).