(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C22H24N2O8 — CID 58915993

IUPAC(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t17-,18?/m0/s1
InChIKeyXLUMOZQZGPJGTL-ZENAZSQFSA-N
MW444.44 g/mol
LogP1.66
Rot. Bonds11

About (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 58915993) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID58915993
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t17-,18?/m0/s1
InChIKeyXLUMOZQZGPJGTL-ZENAZSQFSA-N
XLogP1.66
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
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
(4R)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 101365110
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
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
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697894
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-[[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
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18293782

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 58915993) is (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is XLUMOZQZGPJGTL-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t17-,18?/m0/s1.
What are the key properties of (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 444.44 g/mol, XLogP of 1.66, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 58915993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).