methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate

C17H21NO4 — CID 91110567

IUPACmethyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc2c1CCC2=O)C(=O)OC
InChIInChI=1S/C17H21NO4/c1-4-10(2)15(17(21)22-3)18-16(20)13-7-5-6-12-11(13)8-9-14(12)19/h5-7,10,15H,4,8-9H2,1-3H3,(H,18,20)/t10-,15-/m0/s1
InChIKeyBZDCQBINPUAHGY-BONVTDFDSA-N
MW303.36 g/mol
LogP2.13
Rot. Bonds5

About methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate

methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate (PubChem CID 91110567) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate
PubChem CID91110567
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc2c1CCC2=O)C(=O)OC
InChIInChI=1S/C17H21NO4/c1-4-10(2)15(17(21)22-3)18-16(20)13-7-5-6-12-11(13)8-9-14(12)19/h5-7,10,15H,4,8-9H2,1-3H3,(H,18,20)/t10-,15-/m0/s1
InChIKeyBZDCQBINPUAHGY-BONVTDFDSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate with MolForge

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Related Compounds

(2S,3R)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoic acid
CID 101226222
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
methyl 2-[[2-(ethylamino)benzoyl]amino]-3-methylpentanoate
CID 63107982
N-methyl-1-oxo-2,3-dihydroindene-4-carboxamide
CID 130014945
3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4907234
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
(2S,3R)-3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoate
CID 7618547
methyl (2S)-2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methylpentanoate
CID 59948895
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate
CID 59948762
N-(2-methoxy-1-pyridin-2-ylethyl)-1-oxo-2,3-dihydroindene-4-carboxamide
CID 122559880
methyl 2-[(2-chlorofuran-3-carbonyl)amino]-3-methylpentanoate
CID 106686124

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate (CID 91110567) is methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate is CC[C@H](C)[C@H](NC(=O)c1cccc2c1CCC2=O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate?
The InChIKey is BZDCQBINPUAHGY-BONVTDFDSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-10(2)15(17(21)22-3)18-16(20)13-7-5-6-12-11(13)8-9-14(12)19/h5-7,10,15H,4,8-9H2,1-3H3,(H,18,20)/t10-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate has a molecular weight of 303.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 91110567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).