2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid

C23H27NO5 — CID 58153852

IUPAC2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H27NO5/c1-4-7-20(25)24(21(15(2)3)23(28)29)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22(26)27/h5-6,8-13,15,21H,4,7,14H2,1-3H3,(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyVJXRPZXHORWVKD-NRFANRHFSA-N
MW397.47 g/mol
LogP4.29
Rot. Bonds9

About 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid

2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid (PubChem CID 58153852) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
PubChem CID58153852
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H27NO5/c1-4-7-20(25)24(21(15(2)3)23(28)29)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22(26)27/h5-6,8-13,15,21H,4,7,14H2,1-3H3,(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyVJXRPZXHORWVKD-NRFANRHFSA-N
XLogP4.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid
CID 22859907
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
(2S)-3-methyl-2-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 169444524
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid
CID 58153796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid (CID 58153852) is 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid is CCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is VJXRPZXHORWVKD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-7-20(25)24(21(15(2)3)23(28)29)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22(26)27/h5-6,8-13,15,21H,4,7,14H2,1-3H3,(H,26,27)(H,28,29)/t21-/m0/s1.
What are the key properties of 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid?
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 58153852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).