(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid

C14H15NO5 — CID 112733045

IUPAC(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
SMILESCc1cccc(/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H15NO5/c1-9-3-2-4-10(7-9)5-6-12(16)15-11(14(19)20)8-13(17)18/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b6-5+/t11-/m0/s1
InChIKeyPAZNWPNGTFXSCL-QRGHLMKCSA-N
MW277.28 g/mol
LogP1.05
Rot. Bonds6

About (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid

(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid (PubChem CID 112733045) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
PubChem CID112733045
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
SMILESCc1cccc(/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H15NO5/c1-9-3-2-4-10(7-9)5-6-12(16)15-11(14(19)20)8-13(17)18/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b6-5+/t11-/m0/s1
InChIKeyPAZNWPNGTFXSCL-QRGHLMKCSA-N
XLogP1.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81066136
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid (CID 112733045) is (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid is Cc1cccc(/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid?
The InChIKey is PAZNWPNGTFXSCL-QRGHLMKCSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9-3-2-4-10(7-9)5-6-12(16)15-11(14(19)20)8-13(17)18/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b6-5+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid?
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid has a molecular weight of 277.28 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid is sourced from PubChem (CID 112733045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).