methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate

C32H31N3O7 — CID 10603113

IUPACmethyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
SMILESCOC(=O)[C@H](CCc1ccccc1NC(=O)OCC1c2ccccc2-c2ccccc21)OCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C32H31N3O7/c1-20-17-35(31(38)34-29(20)36)19-42-28(30(37)40-2)16-15-21-9-3-8-14-27(21)33-32(39)41-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26,28H,15-16,18-19H2,1-2H3,(H,33,39)(H,34,36,38)/t28-/m0/s1
InChIKeyMOTLOARDENXIJW-NDEPHWFRSA-N
MW569.61 g/mol
LogP4.35
Rot. Bonds10

About methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate

methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate (PubChem CID 10603113) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
PubChem CID10603113
Molecular FormulaC32H31N3O7
Molecular Weight569.61 g/mol
Exact Mass569.22
IUPAC Namemethyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
SMILESCOC(=O)[C@H](CCc1ccccc1NC(=O)OCC1c2ccccc2-c2ccccc21)OCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C32H31N3O7/c1-20-17-35(31(38)34-29(20)36)19-42-28(30(37)40-2)16-15-21-9-3-8-14-27(21)33-32(39)41-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26,28H,15-16,18-19H2,1-2H3,(H,33,39)(H,34,36,38)/t28-/m0/s1
InChIKeyMOTLOARDENXIJW-NDEPHWFRSA-N
XLogP4.35
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 10574793
2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 101177699
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 46898630
(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 101249158
6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 101017481
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 155982377
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
2-[2-[[(2R)-6-amino-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]hexanoyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 102407666
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
The IUPAC name of methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate (CID 10603113) is methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate.
What is the SMILES notation for methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
The canonical SMILES for methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate is COC(=O)[C@H](CCc1ccccc1NC(=O)OCC1c2ccccc2-c2ccccc21)OCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
The InChIKey is MOTLOARDENXIJW-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31N3O7/c1-20-17-35(31(38)34-29(20)36)19-42-28(30(37)40-2)16-15-21-9-3-8-14-27(21)33-32(39)41-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26,28H,15-16,18-19H2,1-2H3,(H,33,39)(H,34,36,38)/t28-/m0/s1.
What are the key properties of methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate has a molecular weight of 569.61 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate is sourced from PubChem (CID 10603113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).