4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid

C20H24N2O4 — CID 122011972

IUPAC4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid
SMILESC[C@H](NC(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C20H24N2O4/c1-14(16-8-5-9-18(23)13-16)21-20(26)22-17(10-11-19(24)25)12-15-6-3-2-4-7-15/h2-9,13-14,17,23H,10-12H2,1H3,(H,24,25)(H2,21,22,26)/t14-,17?/m0/s1
InChIKeyWZTJMJDMMWCTGY-MBIQTGHCSA-N
MW356.42 g/mol
LogP3.23
Rot. Bonds8

About 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid

4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122011972) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid
PubChem CID122011972
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid
SMILESC[C@H](NC(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C20H24N2O4/c1-14(16-8-5-9-18(23)13-16)21-20(26)22-17(10-11-19(24)25)12-15-6-3-2-4-7-15/h2-9,13-14,17,23H,10-12H2,1H3,(H,24,25)(H2,21,22,26)/t14-,17?/m0/s1
InChIKeyWZTJMJDMMWCTGY-MBIQTGHCSA-N
XLogP3.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(1-ethylpyrazol-4-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122016796
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
3-[1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenol
CID 107860727
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
CID 122028015
4-(2-hydroxypentan-3-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122027461
4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid
CID 120547125
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-[3-(3-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120547220
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid (CID 122011972) is 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid is C[C@H](NC(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccc(O)c1.
What is the InChIKey of 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is WZTJMJDMMWCTGY-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14(16-8-5-9-18(23)13-16)21-20(26)22-17(10-11-19(24)25)12-15-6-3-2-4-7-15/h2-9,13-14,17,23H,10-12H2,1H3,(H,24,25)(H2,21,22,26)/t14-,17?/m0/s1.
What are the key properties of 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid?
4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122011972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).