4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid

C24H21ClN6O5 — CID 90378562

IUPAC4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid
SMILESO=C(COc1cc(Cl)ccc1N1C=NNN1)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H21ClN6O5/c25-17-8-11-19(31-14-26-29-30-31)20(12-17)36-13-21(32)28-22(15-4-2-1-3-5-15)23(33)27-18-9-6-16(7-10-18)24(34)35/h1-12,14,22,29-30H,13H2,(H,27,33)(H,28,32)(H,34,35)/t22-/m0/s1
InChIKeyYOZMVQSCSJYKPR-QFIPXVFZSA-N
MW508.92 g/mol
LogP2.69
Rot. Bonds9

About 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid

4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid (PubChem CID 90378562) has the molecular formula C24H21ClN6O5 and a molecular weight of 508.92 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid
PubChem CID90378562
Molecular FormulaC24H21ClN6O5
Molecular Weight508.92 g/mol
Exact Mass508.13
IUPAC Name4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid
SMILESO=C(COc1cc(Cl)ccc1N1C=NNN1)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H21ClN6O5/c25-17-8-11-19(31-14-26-29-30-31)20(12-17)36-13-21(32)28-22(15-4-2-1-3-5-15)23(33)27-18-9-6-16(7-10-18)24(34)35/h1-12,14,22,29-30H,13H2,(H,27,33)(H,28,32)(H,34,35)/t22-/m0/s1
InChIKeyYOZMVQSCSJYKPR-QFIPXVFZSA-N
XLogP2.69
TPSA144.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.92
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid (CID 90378562) is 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid is O=C(COc1cc(Cl)ccc1N1C=NNN1)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid?
The InChIKey is YOZMVQSCSJYKPR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClN6O5/c25-17-8-11-19(31-14-26-29-30-31)20(12-17)36-13-21(32)28-22(15-4-2-1-3-5-15)23(33)27-18-9-6-16(7-10-18)24(34)35/h1-12,14,22,29-30H,13H2,(H,27,33)(H,28,32)(H,34,35)/t22-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid?
4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid has a molecular weight of 508.92 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenoxy]acetyl]amino]-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 90378562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).