methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate

C30H30FN3O5 — CID 153352858

IUPACmethyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
SMILESCCC[C@@H](C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2c(F)cccc2OC)c1)n1cnc2ccccc2c1=O
InChIInChI=1S/C30H30FN3O5/c1-4-9-25(34-18-32-23-14-6-5-12-21(23)30(34)37)29(36)33-24(17-27(35)39-3)19-10-7-11-20(16-19)28-22(31)13-8-15-26(28)38-2/h5-8,10-16,18,24-25H,4,9,17H2,1-3H3,(H,33,36)/t24-,25-/m0/s1
InChIKeyNBOFUIDMICDUHH-DQEYMECFSA-N
MW531.58 g/mol
LogP4.97
Rot. Bonds10

About methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate

methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate (PubChem CID 153352858) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
PubChem CID153352858
Molecular FormulaC30H30FN3O5
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Namemethyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
SMILESCCC[C@@H](C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2c(F)cccc2OC)c1)n1cnc2ccccc2c1=O
InChIInChI=1S/C30H30FN3O5/c1-4-9-25(34-18-32-23-14-6-5-12-21(23)30(34)37)29(36)33-24(17-27(35)39-3)19-10-7-11-20(16-19)28-22(31)13-8-15-26(28)38-2/h5-8,10-16,18,24-25H,4,9,17H2,1-3H3,(H,33,36)/t24-,25-/m0/s1
InChIKeyNBOFUIDMICDUHH-DQEYMECFSA-N
XLogP4.97
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,6-difluorophenyl)boronic acid;methyl (3S)-3-(3-bromophenyl)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate;methyl (3S)-3-[3-(2,6-difluorophenyl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
CID 159619232
methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
CID 139579959
(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
CID 158841273
methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate
CID 153352864
(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid
CID 153352852
4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
CID 66593990
(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate
CID 4870852
(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
CID 10255052
3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225018
(3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 22770632
N-(3-methoxyphenyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 2918932

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate (CID 153352858) is methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate is CCC[C@@H](C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2c(F)cccc2OC)c1)n1cnc2ccccc2c1=O.
What is the InChIKey of methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
The InChIKey is NBOFUIDMICDUHH-DQEYMECFSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-4-9-25(34-18-32-23-14-6-5-12-21(23)30(34)37)29(36)33-24(17-27(35)39-3)19-10-7-11-20(16-19)28-22(31)13-8-15-26(28)38-2/h5-8,10-16,18,24-25H,4,9,17H2,1-3H3,(H,33,36)/t24-,25-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?
methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate has a molecular weight of 531.58 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate is sourced from PubChem (CID 153352858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).