(4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid

C22H23NO8 — CID 101365110

IUPAC(4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(O)CC[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO8/c24-16-8-6-14(7-9-16)12-18(21(28)29)23-20(27)17(10-11-19(25)26)22(30)31-13-15-4-2-1-3-5-15/h1-9,17-18,24H,10-13H2,(H,23,27)(H,25,26)(H,28,29)/t17-,18+/m1/s1
InChIKeyCNHGEOSTGPXQRY-MSOLQXFVSA-N
MW429.43 g/mol
LogP1.73
Rot. Bonds11

About (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid

(4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 101365110) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID101365110
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name(4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(O)CC[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO8/c24-16-8-6-14(7-9-16)12-18(21(28)29)23-20(27)17(10-11-19(25)26)22(30)31-13-15-4-2-1-3-5-15/h1-9,17-18,24H,10-13H2,(H,23,27)(H,25,26)(H,28,29)/t17-,18+/m1/s1
InChIKeyCNHGEOSTGPXQRY-MSOLQXFVSA-N
XLogP1.73
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
4-amino-5-[[5-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265113
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698144
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18742666
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234940
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654446
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455260
(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine
CID 122173587
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698117

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid (CID 101365110) is (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid is O=C(O)CC[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is CNHGEOSTGPXQRY-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H23NO8/c24-16-8-6-14(7-9-16)12-18(21(28)29)23-20(27)17(10-11-19(25)26)22(30)31-13-15-4-2-1-3-5-15/h1-9,17-18,24H,10-13H2,(H,23,27)(H,25,26)(H,28,29)/t17-,18+/m1/s1.
What are the key properties of (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid?
(4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 429.43 g/mol, XLogP of 1.73, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 101365110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).