methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate

C21H29N3O4S — CID 8807548

IUPACmethyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate
SMILESCC[C@@H](C)n1c(SCC(=O)N[C@@H](CC(C)C)C(=O)OC)nc2ccccc2c1=O
InChIInChI=1S/C21H29N3O4S/c1-6-14(4)24-19(26)15-9-7-8-10-16(15)23-21(24)29-12-18(25)22-17(11-13(2)3)20(27)28-5/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,22,25)/t14-,17+/m1/s1
InChIKeyPBPNWKNIIIQMEY-PBHICJAKSA-N
MW419.55 g/mol
LogP3.16
Rot. Bonds9

About methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 8807548) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID8807548
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Namemethyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate
SMILESCC[C@@H](C)n1c(SCC(=O)N[C@@H](CC(C)C)C(=O)OC)nc2ccccc2c1=O
InChIInChI=1S/C21H29N3O4S/c1-6-14(4)24-19(26)15-9-7-8-10-16(15)23-21(24)29-12-18(25)22-17(11-13(2)3)20(27)28-5/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,22,25)/t14-,17+/m1/s1
InChIKeyPBPNWKNIIIQMEY-PBHICJAKSA-N
XLogP3.16
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 8807556
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8807588
N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2627146
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 5217741
N-butan-2-yl-2-[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783702
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-propylacetamide
CID 8807558
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 4300691

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate (CID 8807548) is methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate is CC[C@@H](C)n1c(SCC(=O)N[C@@H](CC(C)C)C(=O)OC)nc2ccccc2c1=O.
What is the InChIKey of methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is PBPNWKNIIIQMEY-PBHICJAKSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-6-14(4)24-19(26)15-9-7-8-10-16(15)23-21(24)29-12-18(25)22-17(11-13(2)3)20(27)28-5/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,22,25)/t14-,17+/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate has a molecular weight of 419.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8807548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).