2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid

C28H36N2O5 — CID 165461491

IUPAC2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)CN(CC(=O)O)C(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C28H36N2O5/c1-27(2,3)17-30(15-23(31)32)25(33)24(28(4,5)6)29-26(34)35-16-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,22,24H,15-17H2,1-6H3,(H,29,34)(H,31,32)/t24-/m0/s1
InChIKeyFVDSNKXXXPCOJQ-DEOSSOPVSA-N
MW480.61 g/mol
LogP4.90
Rot. Bonds7

About 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid

2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid (PubChem CID 165461491) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid
PubChem CID165461491
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)CN(CC(=O)O)C(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C28H36N2O5/c1-27(2,3)17-30(15-23(31)32)25(33)24(28(4,5)6)29-26(34)35-16-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,22,24H,15-17H2,1-6H3,(H,29,34)(H,31,32)/t24-/m0/s1
InChIKeyFVDSNKXXXPCOJQ-DEOSSOPVSA-N
XLogP4.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
CID 15045087
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-hydroxyethyl)amino]acetic acid
CID 165478135
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 57368211
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
CID 168782962
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
CID 168783007
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
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid (CID 165461491) is 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid is CC(C)(C)CN(CC(=O)O)C(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C.
What is the InChIKey of 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid?
The InChIKey is FVDSNKXXXPCOJQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-27(2,3)17-30(15-23(31)32)25(33)24(28(4,5)6)29-26(34)35-16-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,22,24H,15-17H2,1-6H3,(H,29,34)(H,31,32)/t24-/m0/s1.
What are the key properties of 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid?
2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid has a molecular weight of 480.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropyl-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]acetic acid is sourced from PubChem (CID 165461491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).