9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate

C27H28N2O4 — CID 11091521

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCON(C)C(=O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O4/c1-29(32-2)26(30)17-20(16-19-10-4-3-5-11-19)28-27(31)33-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,20,25H,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyBLKNLDDMCAGKBR-FQEVSTJZSA-N
MW444.53 g/mol
LogP4.55
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 11091521) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID11091521
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCON(C)C(=O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O4/c1-29(32-2)26(30)17-20(16-19-10-4-3-5-11-19)28-27(31)33-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,20,25H,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyBLKNLDDMCAGKBR-FQEVSTJZSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 118704941
9H-fluoren-9-ylmethyl N-[(2S)-1-(acetylsulfamoyl)-3-phenylpropan-2-yl]carbamate
CID 102211054
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate (CID 11091521) is 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate is CON(C)C(=O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is BLKNLDDMCAGKBR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-29(32-2)26(30)17-20(16-19-10-4-3-5-11-19)28-27(31)33-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,20,25H,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 444.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11091521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).