(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid

C22H22N2O6 — CID 70442166

IUPAC(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H22N2O6/c25-19(23-17(21(27)28)13-15-7-3-1-4-8-15)11-12-20(26)24-18(22(29)30)14-16-9-5-2-6-10-16/h1-12,17-18H,13-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/b12-11+/t17-,18-/m0/s1
InChIKeyONLORWAOCSGHDZ-JWSDNSILSA-N
MW410.43 g/mol
LogP1.17
Rot. Bonds10

About (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 70442166) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID70442166
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H22N2O6/c25-19(23-17(21(27)28)13-15-7-3-1-4-8-15)11-12-20(26)24-18(22(29)30)14-16-9-5-2-6-10-16/h1-12,17-18H,13-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/b12-11+/t17-,18-/m0/s1
InChIKeyONLORWAOCSGHDZ-JWSDNSILSA-N
XLogP1.17
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid (CID 70442166) is (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid is O=C(/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ONLORWAOCSGHDZ-JWSDNSILSA-N. The full InChI is InChI=1S/C22H22N2O6/c25-19(23-17(21(27)28)13-15-7-3-1-4-8-15)11-12-20(26)24-18(22(29)30)14-16-9-5-2-6-10-16/h1-12,17-18H,13-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/b12-11+/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 410.43 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70442166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).