methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate

C29H32N2O5S — CID 161440824

IUPACmethyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate
SMILESCOC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cscn1
InChIInChI=1S/C29H32N2O5S/c1-18(2)12-26(27(32)14-19(28(33)35-3)13-20-16-37-17-30-20)31-29(34)36-15-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,16-19,25-26H,12-15H2,1-3H3,(H,31,34)/t19?,26-/m0/s1
InChIKeyJDIBZJDJOYGRGA-SYCQMTRVSA-N
MW520.65 g/mol
LogP5.39
Rot. Bonds11

About methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate

methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate (PubChem CID 161440824) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate.

Molecular Properties

Compound Namemethyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate
PubChem CID161440824
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Namemethyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate
SMILESCOC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cscn1
InChIInChI=1S/C29H32N2O5S/c1-18(2)12-26(27(32)14-19(28(33)35-3)13-20-16-37-17-30-20)31-29(34)36-15-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,16-19,25-26H,12-15H2,1-3H3,(H,31,34)/t19?,26-/m0/s1
InChIKeyJDIBZJDJOYGRGA-SYCQMTRVSA-N
XLogP5.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate
CID 75488006
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429194
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70492262
methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
CID 10743747
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 102381692
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323923
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate?
The IUPAC name of methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate (CID 161440824) is methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate.
What is the SMILES notation for methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate?
The canonical SMILES for methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate is COC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cscn1.
What is the InChIKey of methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate?
The InChIKey is JDIBZJDJOYGRGA-SYCQMTRVSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-18(2)12-26(27(32)14-19(28(33)35-3)13-20-16-37-17-30-20)31-29(34)36-15-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,16-19,25-26H,12-15H2,1-3H3,(H,31,34)/t19?,26-/m0/s1.
What are the key properties of methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate?
methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate has a molecular weight of 520.65 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-7-methyl-4-oxo-2-(1,3-thiazol-4-ylmethyl)octanoate is sourced from PubChem (CID 161440824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).