(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

C20H28ClN3O5 — CID 162323681

IUPAC(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
SMILESCON1C(=O)[C@@H](C(=O)[C@@H](NC(=O)C[C@H](N)c2ccccc2)C(C)C)[C@H](C)C1=O.Cl
InChIInChI=1S/C20H27N3O5.ClH/c1-11(2)17(18(25)16-12(3)19(26)23(28-4)20(16)27)22-15(24)10-14(21)13-8-6-5-7-9-13;/h5-9,11-12,14,16-17H,10,21H2,1-4H3,(H,22,24);1H/t12-,14-,16+,17-;/m0./s1
InChIKeyWIMJVQFYIAKQSN-HXYQUFCRSA-N
MW425.91 g/mol
LogP1.39
Rot. Bonds8

About (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

(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 (PubChem CID 162323681) has the molecular formula C20H28ClN3O5 and a molecular weight of 425.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162323681
Molecular FormulaC20H28ClN3O5
Molecular Weight425.91 g/mol
Exact Mass425.17
IUPAC Name(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
SMILESCON1C(=O)[C@@H](C(=O)[C@@H](NC(=O)C[C@H](N)c2ccccc2)C(C)C)[C@H](C)C1=O.Cl
InChIInChI=1S/C20H27N3O5.ClH/c1-11(2)17(18(25)16-12(3)19(26)23(28-4)20(16)27)22-15(24)10-14(21)13-8-6-5-7-9-13;/h5-9,11-12,14,16-17H,10,21H2,1-4H3,(H,22,24);1H/t12-,14-,16+,17-;/m0./s1
InChIKeyWIMJVQFYIAKQSN-HXYQUFCRSA-N
XLogP1.39
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
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
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
(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
methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 63324348
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-phenylpropanamide
CID 107218545
3-amino-N-(4-methoxy-4-methylpentan-2-yl)-3-phenylpropanamide;hydrochloride
CID 119952044
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
3-amino-3-phenyl-N-(4-phenylbutan-2-yl)propanamide;hydrochloride
CID 119948730
3-amino-N-[1-(2-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 119948894
3-amino-N-(4-methylsulfonylbutan-2-yl)-3-phenylpropanamide
CID 119952293

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON1C(=O)[C@@H](C(=O)[C@@H](NC(=O)C[C@H](N)c2ccccc2)C(C)C)[C@H](C)C1=O.Cl.
What is the InChIKey of (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?
The InChIKey is WIMJVQFYIAKQSN-HXYQUFCRSA-N. The full InChI is InChI=1S/C20H27N3O5.ClH/c1-11(2)17(18(25)16-12(3)19(26)23(28-4)20(16)27)22-15(24)10-14(21)13-8-6-5-7-9-13;/h5-9,11-12,14,16-17H,10,21H2,1-4H3,(H,22,24);1H/t12-,14-,16+,17-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 425.91 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162323681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).