4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C14H18N2O6 — CID 22134570

IUPAC4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCON(C)C(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O6/c1-16(21-2)13(19)11(8-12(17)18)15-14(20)22-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,20)(H,17,18)
InChIKeyNBTMYNQPAWQCQH-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.78
Rot. Bonds7

About 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 22134570) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID22134570
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCON(C)C(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O6/c1-16(21-2)13(19)11(8-12(17)18)15-14(20)22-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,20)(H,17,18)
InChIKeyNBTMYNQPAWQCQH-UHFFFAOYSA-N
XLogP0.78
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
[4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid
CID 155209916
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54012511
(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90775589

Frequently Asked Questions

What is the IUPAC name of 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 22134570) is 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CON(C)C(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is NBTMYNQPAWQCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-16(21-2)13(19)11(8-12(17)18)15-14(20)22-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,20)(H,17,18).
What are the key properties of 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 310.31 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 22134570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).