(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid

C18H19NO4 — CID 155663808

IUPAC(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)N1[C@@H](O)c2ccccc2[C@@H]1O
InChIInChI=1S/C18H19NO4/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)11-10-12-6-2-1-3-7-12/h1-9,15-17,20-21H,10-11H2,(H,22,23)/t15-,16-,17-/m0/s1
InChIKeyDNKUAJBZEMNYGO-ULQDDVLXSA-N
MW313.35 g/mol
LogP2.07
Rot. Bonds5

About (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid

(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid (PubChem CID 155663808) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid
PubChem CID155663808
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)N1[C@@H](O)c2ccccc2[C@@H]1O
InChIInChI=1S/C18H19NO4/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)11-10-12-6-2-1-3-7-12/h1-9,15-17,20-21H,10-11H2,(H,22,23)/t15-,16-,17-/m0/s1
InChIKeyDNKUAJBZEMNYGO-ULQDDVLXSA-N
XLogP2.07
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
2-methyl-4-phenylbutanoic acid
CID 66896591
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168680411
3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal
CID 174292568
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
CID 154872176
2-(2-aminobenzimidazol-1-yl)-4-phenylbutanoic acid
CID 82358989
2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
CID 154771264
N,2-dihydroxy-4-phenylbutanamide
CID 11458241
tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate
CID 143938658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid (CID 155663808) is (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid is O=C(O)[C@H](CCc1ccccc1)N1[C@@H](O)c2ccccc2[C@@H]1O.
What is the InChIKey of (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid?
The InChIKey is DNKUAJBZEMNYGO-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H19NO4/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)11-10-12-6-2-1-3-7-12/h1-9,15-17,20-21H,10-11H2,(H,22,23)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid?
(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid is sourced from PubChem (CID 155663808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).