(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid

C20H19NO7 — CID 146540368

IUPAC(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1O)C(=O)O
InChIInChI=1S/C20H19NO7/c22-17-10-15(28-12-13-4-2-1-3-5-13)8-6-14(17)7-9-18(23)21-16(20(26)27)11-19(24)25/h1-10,16,22H,11-12H2,(H,21,23)(H,24,25)(H,26,27)/b9-7+/t16-/m0/s1
InChIKeyNLJMVPNXHYJGQF-DYLHUKMJSA-N
MW385.37 g/mol
LogP2.03
Rot. Bonds9

About (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid

(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid (PubChem CID 146540368) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid
PubChem CID146540368
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1O)C(=O)O
InChIInChI=1S/C20H19NO7/c22-17-10-15(28-12-13-4-2-1-3-5-13)8-6-14(17)7-9-18(23)21-16(20(26)27)11-19(24)25/h1-10,16,22H,11-12H2,(H,21,23)(H,24,25)(H,26,27)/b9-7+/t16-/m0/s1
InChIKeyNLJMVPNXHYJGQF-DYLHUKMJSA-N
XLogP2.03
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]benzene-1,3-diol
CID 139828428
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54768353
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54576321
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid (CID 146540368) is (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid?
The InChIKey is NLJMVPNXHYJGQF-DYLHUKMJSA-N. The full InChI is InChI=1S/C20H19NO7/c22-17-10-15(28-12-13-4-2-1-3-5-13)8-6-14(17)7-9-18(23)21-16(20(26)27)11-19(24)25/h1-10,16,22H,11-12H2,(H,21,23)(H,24,25)(H,26,27)/b9-7+/t16-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid?
(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid has a molecular weight of 385.37 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid is sourced from PubChem (CID 146540368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).