(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

C27H23N3O5 — CID 11027062

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2noc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)n2)cc1
InChIInChI=1S/C27H23N3O5/c1-16-10-12-17(13-11-16)25-29-24(35-30-25)14-23(26(31)32)28-27(33)34-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,33)(H,31,32)/t23-/m0/s1
InChIKeyVAZMUYBXTCJWFU-QHCPKHFHSA-N
MW469.50 g/mol
LogP4.58
Rot. Bonds7

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 11027062) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID11027062
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2noc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)n2)cc1
InChIInChI=1S/C27H23N3O5/c1-16-10-12-17(13-11-16)25-29-24(35-30-25)14-23(26(31)32)28-27(33)34-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,33)(H,31,32)/t23-/m0/s1
InChIKeyVAZMUYBXTCJWFU-QHCPKHFHSA-N
XLogP4.58
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 167356808
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 67243132
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid
CID 170882669
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 11027062) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is Cc1ccc(-c2noc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)n2)cc1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is VAZMUYBXTCJWFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-16-10-12-17(13-11-16)25-29-24(35-30-25)14-23(26(31)32)28-27(33)34-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,33)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 469.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 11027062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).