(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid

C23H27NO4 — CID 170896980

IUPAC(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid
SMILESCN[C@@H](C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C23H27NO4/c1-23(2,3)20(24-4)19(21(25)26)22(27)28-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18-20,24H,13H2,1-4H3,(H,25,26)/t19?,20-/m0/s1
InChIKeyOQBFLYFVDNHVSW-ANYOKISRSA-N
MW381.47 g/mol
LogP3.68
Rot. Bonds6

About (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid

(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid (PubChem CID 170896980) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid
PubChem CID170896980
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid
SMILESCN[C@@H](C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C23H27NO4/c1-23(2,3)20(24-4)19(21(25)26)22(27)28-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18-20,24H,13H2,1-4H3,(H,25,26)/t19?,20-/m0/s1
InChIKeyOQBFLYFVDNHVSW-ANYOKISRSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
CID 56923907
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 69328330
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57363693
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 170899056
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid?
The IUPAC name of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid (CID 170896980) is (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid.
What is the SMILES notation for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid?
The canonical SMILES for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid is CN[C@@H](C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C.
What is the InChIKey of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid?
The InChIKey is OQBFLYFVDNHVSW-ANYOKISRSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)20(24-4)19(21(25)26)22(27)28-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18-20,24H,13H2,1-4H3,(H,25,26)/t19?,20-/m0/s1.
What are the key properties of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid?
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid has a molecular weight of 381.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid is sourced from PubChem (CID 170896980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).