[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate

C22H29N3O4 — CID 124739130

IUPAC[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H29N3O4/c1-14-7-6-10-18(15(14)2)24-21(27)16(3)29-20(26)11-12-25-13-23-19-9-5-4-8-17(19)22(25)28/h4-5,8-9,13-16,18H,6-7,10-12H2,1-3H3,(H,24,27)/t14-,15-,16+,18-/m1/s1
InChIKeySCKSQEPVVFHCLJ-XLMAVXFVSA-N
MW399.49 g/mol
LogP2.66
Rot. Bonds6

About [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate

[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate (PubChem CID 124739130) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
PubChem CID124739130
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H29N3O4/c1-14-7-6-10-18(15(14)2)24-21(27)16(3)29-20(26)11-12-25-13-23-19-9-5-4-8-17(19)22(25)28/h4-5,8-9,13-16,18H,6-7,10-12H2,1-3H3,(H,24,27)/t14-,15-,16+,18-/m1/s1
InChIKeySCKSQEPVVFHCLJ-XLMAVXFVSA-N
XLogP2.66
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylcyclohexyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 51280662
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 11918031
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33359762
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135748769
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 55459341
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 11934841
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
[(1R,2R)-2-methoxycyclopentyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 96523727
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 46661338
N-(2-methylcyclohexyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2999724
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 11932229
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 11919601

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate (CID 124739130) is [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The InChIKey is SCKSQEPVVFHCLJ-XLMAVXFVSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-7-6-10-18(15(14)2)24-21(27)16(3)29-20(26)11-12-25-13-23-19-9-5-4-8-17(19)22(25)28/h4-5,8-9,13-16,18H,6-7,10-12H2,1-3H3,(H,24,27)/t14-,15-,16+,18-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate has a molecular weight of 399.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 124739130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).