(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid

C22H25NO4 — CID 15045087

IUPAC(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
SMILESCc1cccc2c1-c1ccccc1C2COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C22H25NO4/c1-13-8-7-11-16-17(14-9-5-6-10-15(14)18(13)16)12-27-21(26)23-19(20(24)25)22(2,3)4/h5-11,17,19H,12H2,1-4H3,(H,23,26)(H,24,25)/t17?,19-/m1/s1
InChIKeySGZBOTCQKOQHEZ-WHCXFUJUSA-N
MW367.45 g/mol
LogP4.33
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid

(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid (PubChem CID 15045087) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
PubChem CID15045087
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
SMILESCc1cccc2c1-c1ccccc1C2COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C22H25NO4/c1-13-8-7-11-16-17(14-9-5-6-10-15(14)18(13)16)12-27-21(26)23-19(20(24)25)22(2,3)4/h5-11,17,19H,12H2,1-4H3,(H,23,26)(H,24,25)/t17?,19-/m1/s1
InChIKeySGZBOTCQKOQHEZ-WHCXFUJUSA-N
XLogP4.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid
CID 165461491
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid
CID 45139867
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 57368211

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid (CID 15045087) is (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid is Cc1cccc2c1-c1ccccc1C2COC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid?
The InChIKey is SGZBOTCQKOQHEZ-WHCXFUJUSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13-8-7-11-16-17(14-9-5-6-10-15(14)18(13)16)12-27-21(26)23-19(20(24)25)22(2,3)4/h5-11,17,19H,12H2,1-4H3,(H,23,26)(H,24,25)/t17?,19-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 15045087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).