methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate

C16H19N3O5 — CID 94331185

IUPACmethyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H19N3O5/c1-24-14(21)8-9-17-13(20)7-6-12-16(23)18-11-5-3-2-4-10(11)15(22)19-12/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,23)(H,19,22)/t12-/m1/s1
InChIKeySUWFYIYXAYEECF-GFCCVEGCSA-N
MW333.34 g/mol
LogP0.20
Rot. Bonds6

About methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate

methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate (PubChem CID 94331185) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
PubChem CID94331185
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H19N3O5/c1-24-14(21)8-9-17-13(20)7-6-12-16(23)18-11-5-3-2-4-10(11)15(22)19-12/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,23)(H,19,22)/t12-/m1/s1
InChIKeySUWFYIYXAYEECF-GFCCVEGCSA-N
XLogP0.20
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 71963601
methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 51829654
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 51697221
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide
CID 127253275
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 39347905
N-[(2,6-difluorophenyl)methyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75492444
N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51697239
N-butan-2-yl-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate (CID 94331185) is methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate is COC(=O)CCNC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
The InChIKey is SUWFYIYXAYEECF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-24-14(21)8-9-17-13(20)7-6-12-16(23)18-11-5-3-2-4-10(11)15(22)19-12/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,23)(H,19,22)/t12-/m1/s1.
What are the key properties of methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate has a molecular weight of 333.34 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate is sourced from PubChem (CID 94331185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).