1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide

C18H25N3O4 — CID 145030515

IUPAC1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILESCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1(N)CC1C(C)C
InChIInChI=1S/C18H25N3O4/c1-11(2)13-10-18(13,19)17(24)20-14(15(22)16(23)21-25-3)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,19H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyRXYOOOLEVFSRLM-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.33
Rot. Bonds8

About 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide

1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 145030515) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
PubChem CID145030515
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILESCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1(N)CC1C(C)C
InChIInChI=1S/C18H25N3O4/c1-11(2)13-10-18(13,19)17(24)20-14(15(22)16(23)21-25-3)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,19H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyRXYOOOLEVFSRLM-UHFFFAOYSA-N
XLogP0.33
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
CID 102461556
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
methyl N-[(2R)-1-(methoxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10682227
1-[(1R)-1-cyclopropyl-2-phenylethyl]-3-methoxyurea
CID 95632300
methyl 2-methyl-3-phenylpropanoate
CID 11105919
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
(2R)-2-[(3-aminooxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103869030
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide
CID 147612074
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide (CID 145030515) is 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide is CONC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1(N)CC1C(C)C.
What is the InChIKey of 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is RXYOOOLEVFSRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)13-10-18(13,19)17(24)20-14(15(22)16(23)21-25-3)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,19H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 145030515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).