methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride

C21H28ClN3O6 — CID 159871861

IUPACmethyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(N)CC(=O)N[C@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)cc1.Cl
InChIInChI=1S/C21H27N3O6.ClH/c1-10(2)17(18(26)16-11(3)19(27)24-20(16)28)23-15(25)9-14(22)12-5-7-13(8-6-12)21(29)30-4;/h5-8,10-11,14,16-17H,9,22H2,1-4H3,(H,23,25)(H,24,27,28);1H/t11-,14?,16+,17-;/m0./s1
InChIKeySLQZGVLBITVJCE-SMTQXDFBSA-N
MW453.92 g/mol
LogP0.90
Rot. Bonds8

About methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride

methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride (PubChem CID 159871861) has the molecular formula C21H28ClN3O6 and a molecular weight of 453.92 g/mol. Its IUPAC name is methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride
PubChem CID159871861
Molecular FormulaC21H28ClN3O6
Molecular Weight453.92 g/mol
Exact Mass453.17
IUPAC Namemethyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(N)CC(=O)N[C@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)cc1.Cl
InChIInChI=1S/C21H27N3O6.ClH/c1-10(2)17(18(26)16-11(3)19(27)24-20(16)28)23-15(25)9-14(22)12-5-7-13(8-6-12)21(29)30-4;/h5-8,10-11,14,16-17H,9,22H2,1-4H3,(H,23,25)(H,24,27,28);1H/t11-,14?,16+,17-;/m0./s1
InChIKeySLQZGVLBITVJCE-SMTQXDFBSA-N
XLogP0.90
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate
CID 58685651
(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide
CID 58685694
(3S)-3-amino-N-[(2S)-1-[(3R,4S)-1-methoxy-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide;hydrochloride
CID 162323681
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
(3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 12070238
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 142867218
(2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide
CID 59752827
4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 58685685
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride (CID 159871861) is methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride is COC(=O)c1ccc(C(N)CC(=O)N[C@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)cc1.Cl.
What is the InChIKey of methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride?
The InChIKey is SLQZGVLBITVJCE-SMTQXDFBSA-N. The full InChI is InChI=1S/C21H27N3O6.ClH/c1-10(2)17(18(26)16-11(3)19(27)24-20(16)28)23-15(25)9-14(22)12-5-7-13(8-6-12)21(29)30-4;/h5-8,10-11,14,16-17H,9,22H2,1-4H3,(H,23,25)(H,24,27,28);1H/t11-,14?,16+,17-;/m0./s1.
What are the key properties of methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride?
methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride has a molecular weight of 453.92 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-amino-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate;hydrochloride is sourced from PubChem (CID 159871861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).