9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate

C28H29ClN2O4 — CID 2426822

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C28H29ClN2O4/c1-17(2)14-25(27(32)30-18-12-13-26(34-3)24(29)15-18)31-28(33)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,15,17,23,25H,14,16H2,1-3H3,(H,30,32)(H,31,33)/t25-/m0/s1
InChIKeyVCUHWJKXHQQWQM-VWLOTQADSA-N
MW493.00 g/mol
LogP6.24
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 2426822) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID2426822
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C28H29ClN2O4/c1-17(2)14-25(27(32)30-18-12-13-26(34-3)24(29)15-18)31-28(33)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,15,17,23,25H,14,16H2,1-3H3,(H,30,32)(H,31,33)/t25-/m0/s1
InChIKeyVCUHWJKXHQQWQM-VWLOTQADSA-N
XLogP6.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
CID 175433013
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 944223
methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
CID 10743747
(3R)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103690038
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
CID 146417908
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 22877917
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 2426822) is 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VCUHWJKXHQQWQM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-17(2)14-25(27(32)30-18-12-13-26(34-3)24(29)15-18)31-28(33)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,15,17,23,25H,14,16H2,1-3H3,(H,30,32)(H,31,33)/t25-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 493.00 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 2426822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).