3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C33H35N5O9 — CID 19951582

IUPAC3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C33H35N5O9/c34-24(13-18-5-9-21(39)10-6-18)30(43)36-27(16-29(41)42)32(45)37-26(14-19-7-11-22(40)12-8-19)31(44)38-28(33(46)47)15-20-17-35-25-4-2-1-3-23(20)25/h1-12,17,24,26-28,35,39-40H,13-16,34H2,(H,36,43)(H,37,45)(H,38,44)(H,41,42)(H,46,47)
InChIKeyKOZVXKCMMCLCIS-UHFFFAOYSA-N
MW645.67 g/mol
LogP0.95
Rot. Bonds15

About 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19951582) has the molecular formula C33H35N5O9 and a molecular weight of 645.67 g/mol. Its IUPAC name is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID19951582
Molecular FormulaC33H35N5O9
Molecular Weight645.67 g/mol
Exact Mass645.24
IUPAC Name3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C33H35N5O9/c34-24(13-18-5-9-21(39)10-6-18)30(43)36-27(16-29(41)42)32(45)37-26(14-19-7-11-22(40)12-8-19)31(44)38-28(33(46)47)15-20-17-35-25-4-2-1-3-23(20)25/h1-12,17,24,26-28,35,39-40H,13-16,34H2,(H,36,43)(H,37,45)(H,38,44)(H,41,42)(H,46,47)
InChIKeyKOZVXKCMMCLCIS-UHFFFAOYSA-N
XLogP0.95
TPSA244.17 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 50.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10284031
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 70171367
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22610841
3-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19951681
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18231810
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949579
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18261348
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 18301608
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10212859
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11978879
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 145458784

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 19951582) is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KOZVXKCMMCLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O9/c34-24(13-18-5-9-21(39)10-6-18)30(43)36-27(16-29(41)42)32(45)37-26(14-19-7-11-22(40)12-8-19)31(44)38-28(33(46)47)15-20-17-35-25-4-2-1-3-23(20)25/h1-12,17,24,26-28,35,39-40H,13-16,34H2,(H,36,43)(H,37,45)(H,38,44)(H,41,42)(H,46,47).
What are the key properties of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 645.67 g/mol, XLogP of 0.95, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19951582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).